Add TDOFDFT example and kinetic energy post-processing tool - #7490
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kF_r is always real-valued (derived from std::abs), so using std::complex<double> wastes half the memory. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
When kF_r is zero (wavefunction is zero at a grid point), the denominator 2*kF^2 becomes zero, producing inf which std::isnan() does not catch. Also, the previous approach zeroed the entire rpot when NaN was detected, discarding Hartree/XC/TF contributions. Now skip the CD term when kF_r is too small, avoiding both issues. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
- Add examples/35_tdofdft/ with Al_proton ESP calculation (01_gs: ground-state OFDFT, 02_td: TDOFDT proton dynamics) - Add tools/02_postprocessing/tdofdft-tools/get_kinetic.py to extract proton kinetic energy curve from MD_dump Co-Authored-By: Claude <noreply@anthropic.com>
Co-Authored-By: Claude <noreply@anthropic.com>
mohanchen
added
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Tests/Examples
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Summary
This PR adds a new example for Time-Dependent Orbital-Free Density Functional Theory (TDOFDFT) calculations, specifically for electronic stopping power (ESP) simulations, along with a post-processing tool.
Changes
1.
examples/35_tdofdft/— New TDOFDFT ExampleFollows the same structure as
examples/22_rt-tddft/:01_Al_proton_ESP/01_gs/— Ground-state OFDFT calculation for Al FCC 4×4×4 supercell (256 atoms)esolver_type=ofdft,of_kinetic=tf+,out_chg=101_Al_proton_ESP/02_td/— TDOFDFT proton dynamicsesolver_type=tdofdft,of_cd=1,of_mcd_alpha=2.01/rlocal potential with initial velocity 1.3 a.u.init_chg=filereads charge density from GS calculation2.
tools/02_postprocessing/tdofdft-tools/— Kinetic Energy Toolget_kinetic.pyextracts proton kinetic energy fromMD_dumpoutput, producing atime(eV) vs kinetic energy(eV)data file.References