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This skill should be used when users want to run the Psi4 RT-Ehrenfest driver (rtehrenfest) with MaxwellLink and need parameters, charge conventions, and socket/embedded invocation patterns.
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Basé sur la classification professionnelle SOC
| name | mxl-driver-psi4-rtehrenfest |
| description | This skill should be used when users want to run the Psi4 RT-Ehrenfest driver (rtehrenfest) with MaxwellLink and need parameters, charge conventions, and socket/embedded invocation patterns. |
rtehrenfest)psi4 is installed and importable in the driver environment.0 1).mxl_driver --model rtehrenfest --address <host> --port <port> --param "molecule_xyz=../HCN_benchmark/hcn.xyz, functional=b3lyp, basis=cc-pvdz, dt_rttddft_au=0.04788, dft_grid_name=SG1, memory=2GB, num_threads=1, force_type=ehrenfest, n_fock_per_nuc=6, n_elec_per_fock=6"Molecule(driver="rtehrenfest", driver_kwargs={...})force_type=bo when nuclear gradients from Born–Oppenheimer surfaces are required; use force_type=ehrenfest for mean-field forces.partial_charges on the command line, use a space-separated list in brackets (no commas), e.g. partial_charges=[1.0 -1.0 0.0].num_threads to --cpus-per-task (single driver) or set num_threads=1 when launching many drivers in the same SLURM job.skills/mxl-project-scaffold/assets/templates/slurm-meep-plasmon-rteh-tcp.docs/source/drivers/rtehrenfest.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.