QMCPACK / QMCPACK/qmcpack

Sudden jump in VMC and nan in DMC energies using Frontier

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bug stale
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C++
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Description

**Describe the bug**
VMC energies and the variance suddenly jump for twists number 0 and 1. Although, they seem to recover for the both twists, the twist number 1 later on gets nan energies in the DMC calculation.

**To Reproduce**
Steps to reproduce the behavior:
QMCPACK 3.17.9 (Dec 22nd)
Frontier
Using the Frontier build script
All the input and smaller statistical output files are provided in the attachment
Wavefunctions are provided in
/lustre/orion/mat151/proj-shared/qmcpack_bug_issue_4903

**Expected behavior**
From Frontier
Local energy
![Screen Shot 2024-01-18 at 3 14 31 PM](https://github.com/QMCPACK/qmcpack/assets/28604230/4cc2aad8-7b4a-4a68-96b7-651b4fe9e8d3)
Variance
![Screen Shot 2024-01-18 at 3 14 38 PM](https://github.com/QMCPACK/qmcpack/assets/28604230/fad52a1b-551a-4a97-94a1-44fda0a064ad)

In the figures, it looks like there is only jump in the VMC energies, but
grep nan *scalar.dat
shows persistent nan values in the dmc.g001.s002.scalar.dat file upon inspection.

From Cades:
Local energy
Screen Shot 2024-01-18 at 3 39 13 PM

Variance
Screen Shot 2024-01-18 at 3 39 18 PM

**System:**
Frontier

**Additional context**
input and statistical output files
From Frontier
[dmc_WSe2_AAp_pbe_u_None_4x4x1_2x2x1_2500.tar.gz](https://github.com/QMCPACK/qmcpack/files/13981385/dmc_WSe2_AAp_pbe_u_None_4x4x1_2x2x1_2500.tar.gz)
From Cades
[dmc_WSe2_AAp_pbe_u_None_4x4x1_2x2x1_2500_cades.tar.gz](https://github.com/QMCPACK/qmcpack/files/13981458/dmc_WSe2_AAp_pbe_u_None_4x4x1_2x2x1_2500_cades.tar.gz)

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