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Nicolas Tancogne-Dejean authored
This is a macro commit that squashes all commits of the development. Here is a summary of what is done: - A noncollinear version of the Becke-Roussel potential to approximate the noncollinear Slater potential is implemented - A gamma=1 version of this is added - Tests are added for the exchange functional (generalized Kohn-Sham and OEP) - Enforcing Schwartz inequality for the square modulus of the gradient of the density (as in libxc) to improve the numerical stability. - Fix a problem with the kinetic energy density for k-points and spinors. The divergence now perform the basis change for non-orthogonal cell only on np points by default. - Adding a mixer for the vtau potential and rewriting the noncollinear MGGA for better stability. - Enforce that \tau > \tau^W - Implement the noncollinear version of the Colle-Salveti functional. - Fix some indices. Thanks to Fabian Tran for spotting this. - Adding a test for the noncollinear CS functional - Some cleaning of the code.
b17c6d59Nicolas Tancogne-Dejean authoredThis is a macro commit that squashes all commits of the development. Here is a summary of what is done: - A noncollinear version of the Becke-Roussel potential to approximate the noncollinear Slater potential is implemented - A gamma=1 version of this is added - Tests are added for the exchange functional (generalized Kohn-Sham and OEP) - Enforcing Schwartz inequality for the square modulus of the gradient of the density (as in libxc) to improve the numerical stability. - Fix a problem with the kinetic energy density for k-points and spinors. The divergence now perform the basis change for non-orthogonal cell only on np points by default. - Adding a mixer for the vtau potential and rewriting the noncollinear MGGA for better stability. - Enforce that \tau > \tau^W - Implement the noncollinear version of the Colle-Salveti functional. - Fix some indices. Thanks to Fabian Tran for spotting this. - Adding a test for the noncollinear CS functional - Some cleaning of the code.
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