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This skill should be used when users want to run the Psi4 RT-TDDFT driver (rttddft) with MaxwellLink and need required inputs, parameters, and socket/embedded invocation patterns.
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Baseado na classificação ocupacional SOC
| name | mxl-driver-psi4-rttddft |
| description | This skill should be used when users want to run the Psi4 RT-TDDFT driver (rttddft) with MaxwellLink and need required inputs, parameters, and socket/embedded invocation patterns. |
rttddft)psi4 is installed and importable in the driver environment.0 1).mxl_driver --model rttddft --address <host> --port <port> --param "molecule_xyz=../tddft_benchmark/hcn.xyz, functional=b3lyp, basis=cc-pvdz, dt_rttddft_au=0.04, dft_grid_name=SG1, electron_propagation=pc, threshold_pc=1e-6, memory=16GB, num_threads=16" --verboseMolecule(driver="rttddft", driver_kwargs={...})dt_rttddft_au small enough for stable electronic propagation; the driver can sub-step under a larger EM time step.num_threads to --cpus-per-task (single driver) or set num_threads=1 when launching many drivers in the same SLURM job.checkpoint=true and restart=true for long jobs or unstable HPC environments.docs/source/drivers/rttddft.rst.This skill should be used when users need the MaxwellLink multimode Fabry-Pérot cavity solver to study a spatial grid of molecules coupled to many photonic modes (mesoscale VSC), in either socket or embedded mode.
This skill should be used when users need the canonical MaxwellLink workflow, including socket vs embedded coupling, units/time handling, and MPI/HPC invariants.
This skill should be used when users need the MaxwellLink single-mode cavity solver for fast prototyping and regression, in either socket or embedded mode.
This skill should be used when users ask how to set up, choose, or run a MaxwellLink simulation and the correct solver/driver/HPC/post-processing workflow must be selected.
This skill should be used when users want to couple MaxwellLink to the MaxwellLink-aware DFTB+ fork via the `MaxwellLinkSocket` block, including real-time Ehrenfest dynamics, VelocityVerlet Born-Oppenheimer MD, dipole-derivative choices, build/install, and TCP/UNIX socket connection patterns.
This skill should be used when users need to initialize, clean, or configure MaxwellLink workspaces using the mxl command family.