CONQUEST-release
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OrderN
Full public release of large scale and linear scaling DFT code CONQUEST
We usually assume that the Fermi energy (used in DOS plot) for gapped states is set as the middle of valence band top and conduction band bottom. But, it is...
When the spin is not fixed (`Spin.FixSpin F`) then during `findFermi_varspin` in `DiagModule.f90` when using Methfessel-Paxton smearing, a warning message can be written if the number of electrons is more...
There are a number of non system specific things in system.make that should be taken out and put somewhere else. List includes - MULT_KERN - OpenMP (the flag is system...
Consider removing numbers in test titles to make adding new tests less prone to conflicts. But note that this will make it harder to discuss tests easily. Is there a...
I suggest adding the topics `density-functional-theory`, `electronic-structure` in the About section at https://github.com/OrderN/CONQUEST-release
At present, there is an `installation` section in the documentation, which describes how to compile the code in general. However, it would be convenient and attractive for new users to...
The change made in #302 is missing `XC_COMPFLAGS` to `pseudo_tm_info.o`, since libxc is used in https://github.com/OrderN/CONQUEST-release/blob/6bf8f4a8c20fd4fa8f1c7baeb8a6b1f23a6d2408/src/pseudo_tm_info.f90#L996-L997 The build fails on this for me on Kathleen
It is sometimes useful if we can set the initial velocity of atoms manually to start MD simulations. In principle, we can do it by reading these values from the...
This PR removes pointers to `part_array` in `multiply_module` and passes slices of `part_array` to subroutines instead. It also tries to clarify the indexing of `part_array` to make it clearer which...