-
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-…
-
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…
-
Dear developers,
The TheoDORE3.0 interface is not compatible with the output from escf module of TURBOMOLE v7.7.
The problem seems to be on line 450 of file_parser.py. The word 'excitation' will app…
-
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…
-
**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…
-
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…
-
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 …
-
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 …
-
**Describe the bug**
Since QMCPACK 3.15.0, Jastrow optimization with SOECP is giving failure with following message,
terminate called after throwing an instance of 'std::logic_error'
what(): B…
-
### What is your issue?
While trying out the quimb.tensor.DMRG2, I constructed the MPO of a 4 site Hamiltonian given as,
$$H=-5\sigma^z_1-3\sigma^z_2-8\sigma^z_3-6\sigma^z_4$$
To do this I tr…