Downsampling the k points in K_Vectors, required in the planewave hybrid functional calculation #4155
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Features Needed
The features are indeed needed, and developers should have sophisticated knowledge
Plans
Plan to do something
Background
For a k point, get downsampled q points:
$\mathbf{q_k} = \mathbf{k} + \mathbf{b}_1 \dfrac{m_1 C_1}{N_1} + \mathbf{b}_2 \dfrac{m_2 C_2}{N_2} + \mathbf{b}_3 \dfrac{m_3 C_3}{N_3}, (m_i = 0, \cdots, N_i/C_i - 1)$ $\mathbf{b}_i$ are the reciprocal lattice vectors of the primitive cell, and $C_i$ is the integer grid reduction factor along reciprocal lattice direction $\mathbf{b}_i$ )
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Reference:
https://www.vasp.at/wiki/index.php/Downsampling_of_the_Hartree-Fock_operator
https://doi.org/10.1063/1.2187006
Describe the solution you'd like
ik
std::vector<int> iqs
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Notice Possible Changes of Behavior (Reminder only for developers)
No response
Notice any changes of core modules (Reminder only for developers)
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Notice Possible Changes of Core Modules (Reminder only for developers)
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Additional Context
I don't really understand much about the M-P sampling and the Gamma Centered sampling process, and I'm curious if the q points got from this method is an exact subset of the k points set. If so, we can use a index
iq
for one q point, and we can easily get the planewaves on q pointiq
. If Interpolation is required, the downsampling seems to be not efficient.I think there is no need to support such downsampling for a manually set k point list. (And this may be hard! )
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