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This is a great library and I'm already using it lots. I would like to evaluate positions of a protein's atoms with the full expression of symmetry in the complete unit cell or entire crystal. I…
abahm updated
4 years ago
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Hi, and first of all thanks for creating this fantastic package!
We're interested in using escnn to build ML-based solvers for fluid dynamics. In our applications, the inputs typically consist of v…
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Hello,
I am trying to output the symmetries of the EOM-CCSD excited states. I was wondering if there is a way to do it similar to TDDFT mf.analyze(). The code I am running is the following.
`from py…
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If we can plot `y = f(x)` it should be easy to plot `x = g(y)` as well. Or rotate the graph. And so on.
Phyks updated
8 years ago
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First, when I try to specify (direction X) or (direction Y) in make mirror-sym, I'm receiving the error:
ERROR: In procedure scm-error:
ERROR: wrong type for property direction type integer
but as…
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I believe symmetries have been added also to the current next branch of LZ, but i did not check if the implementation is the same as our own.
What we have done in SAI is [here](https://github.com/sai…
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During a geometry optimization or frequency calculation, the symmetry of the cell can change.
When symmetry-reduction is _active_, the number of reduced k-point can change by ionic update.
This caus…
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```julia
using DFTK
using StaticArrays
using ForwardDiff
using FiniteDifferences
include("test/testcases.jl")
for method in (ForwardDiff.derivative, FiniteDifferences.central_fdm(5, 1))
…
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```c++
#include
#include
#include
#include
#include
#include
#include "geometry.hpp"
using namespace xdiag;
const int N_SITES = 7;
/* Set up the spins in opposing pyramids:…