qball
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LLNL
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory...
std::byte is declared by the standard library now. Since qball uses `using namespace std;` everywhere, these name collisions happen. The changes disambiguate the use of `byte` using `::byte`. I tested...
Hello, I would like to do a stopping power calculation of an antiproton in solid material using Qball. Please, could you tell me how to get the pseudo-potential and the...
The tddft run aborts after 100 iterations with the message: "qball: SlaterDet.cc:269: void SlaterDet::resize(const UnitCell &, const UnitCell &, double, int): Assertion `maxlocal != 0' failed." The files and restart...
Hello! Is it possible to extract density of states from Qball? If yes how is it done? which "command" allows for the extraction/calculation of such data?
Right now the user specifies `ecut` and `ecutprec` in Rydberg. Energies included in the output such as `` are given in eV, but units are not specified. Internally the code...
Add the functionality to allow the vector field simulation to continue from where it stops
Simulations with wave_wf = FORKTD give identical results even though second parameter of run is different. for example: set wf_dyn FORKTD set TD_dt 0.001 atomictime run 1 1 or run...
This PR implement changing atomic positions on the fly, in the same way velocities can be changed.
The configure script completes fine even if C++11 is not supported by the compiler (at least with xl compiler). The program will fail to compile in the compilation stage.
In UnitCell.cc and line 51, fabs is needed. This could a problem for some cell vectors.
