Comments (2)
In order to obtain the kinetic energy density, 'grid integration' should be done. First, we need to expand \nable psi (here psi is the wave functions of the system) into atomic orbitals, and then we need to obtain the derivative of atomic orbitals with respect to r (which is already tabulated from read-in atomic orbitals), and then add some code lines in Gint_Tools::cal_psir_ylm in order to get derivative of psir with respect to r. Once the above operations have been done, one needs to evaluate the kinetic energy density once the charge density is updated in meta-GGA calcualtions.
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The functionality has been implemented, as well as mGGA in LCAO basis. #1135
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Related Issues (20)
- Tests: we need a more comprehensive DCU test report. HOT 2
- Feature: output magnetic moment, polar Angle and azimuth Angle for each atom (From abacusmodeling:#302)
- Useless code should be deleted in LCAO
- An issue about the Abacus Document 'Easy Installation' part
- Startup Timeout when HSE SCF used in large Fe5C2 surface system HOT 3
- Refactor LCAO code Step 2
- DFT+U SCF CANNOT converge in CeO2 surface HOT 1
- [APNS] on the inclusion of pseudopotentials of Actinides: requires enhanced flexibility of file management HOT 1
- SCF is hard to converge
- Refactor: `formatter::context_fmt::set_context()` function will be refactored to enhance flexibility
- Test: there are cross-interference between test cases in `cell_klist_test` suite
- Test: need benchmark for hsolver math kernels
- Extremely bug: get_DMK_vector()!
- The output of MD with OFDFT is hexadecimal HOT 2
- The current Davidson iteration method for pw basis has low computation efficiency.
- Refactor LCAO code Step 3
- soc calculations with and without noncolin give different results HOT 3
- clang-format and clang-tidy is not employed
- memory leak from sanitizer diagnosis HOT 1
- Enable the calculation=test_memory function again
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