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As our prooof of concept prototype advances (see issue #19), we should make sure we define better metrics for performance, to compare GPU implementations to one another and also to CPU implementations…
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Greetings,
While trying to generate multi-determinant wavefunctions by means of CI calculations,
I encountered some issues (for a Hamiltonian where the electron repulsion integral has
neither 8-…
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hi, developers,
here is my **cmake script**:
```
#!/bin/bash
CC=/home/ywang/code/openmpi-4.1.5ing/bin/mpicc
CXX=/home/ywang/code/openmpi-4.1.5ing/bin/mpicxx
MKL_ROOT=/opt/intel/oneapi/mkl/2021…
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**Describe the bug**
I am trying to install IPIE v0.6.2 on a new machine. The compilation went smoothly. However, there is a problem with running example-01. Specifically, it fails with the following…
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Dear Shankar,
I tried to perform a phonon calculations using the vibrations command. The output file has the following structure:
```
Real mode 1:
Frequency: 0.000293 Eh [ 64 cm^-1 ]
Degeneracy…
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Propose a problem for FDM here.
+ Put your NIM.
+ Describe the system in a paragraph.
+ Write the differential equation.
+ Explain whether it will use BVP or IVP.
+ List at least an internet link…
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This issue is closely related to #72 .
The `psi` values of a sampler state are set when that point is first proposed. This causes problems if the wavefunction is subsequently updated by a gradient …
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First of all, the `run_scf_fixed_magnetic` method currently _does_ load the previous SCF workchain, but it does not provide a parent folder so actually the calculation is not being restarted from any …
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The issue only appears on AMD only. first bad commit 572a757fa78722fddeb9b651120607f8eee5d13f.
```
commit 572a757fa78722fddeb9b651120607f8eee5d13f (refs/bisect/bad)
Author: Alexandros Lamprineas
…