Radial derivatives for orbital components of rho #40
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Added functions eval_radial_d_density and eval_radial_dd_density to
compute $d\rho / dR$ and $d^{2}\rho / d^{2}R$ respectively.
This commit adds a test for the `eval_radial_d_density` function in the Gaussian database. - The function computes the derivative of the electron density with respect to R. - The test utilizes spherical atoms. - This is a developer test and requires extra dependencies (gbasis and iodata) which are loaded.
for more information, see https://pre-commit.ci
Added the fchk files needed for running the dev tests. Removed these tests from the default pytest runs. Now they are only run with: pytest -m dev .
for more information, see https://pre-commit.ci
Added a test for the function that computes the second derivative of rho with R. The test works for spherical systems.
This commit adds a function for computing the first and second radial derivative of the electron density corresponding to each orbital.
This commit adds tests for the functions for computing the first and second radial derivative of the electron density corresponding to each orbital.
msricher
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May 13, 2024
Radial derivatives for orbital components of rho
msricher
pushed a commit
that referenced
this pull request
May 13, 2024
Radial derivatives for orbital components of rho
marco-2023
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that referenced
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May 13, 2024
Radial derivatives for orbital components of rho
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This PR adds and test functions for computing the first and second radial derivatives (pointwise) of the electron density corresponding to each orbital.