pyscf.solvent.hessian package
pyscf.solvent.hessian.pcm module
Gradient of PCM family solvent model, copied from GPU4PyCF with modifications
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class pyscf.solvent.hessian.pcm.WithSolventHess(hess_method)[source]
Bases: object
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kernel(*args, dm=None, atmlst=None, **kwargs)[source]
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make_h1(mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)[source]
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to_gpu()[source]
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undo_solvent()[source]
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pyscf.solvent.hessian.pcm.fd_grad_vmat(pcmobj, dm, mo_coeff, mo_occ, atmlst=None, verbose=None)[source]
dv_solv / da
slow version with finite difference
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pyscf.solvent.hessian.pcm.hess_elec(pcmobj, dm, verbose=None)[source]
slow version with finite difference
TODO: use analytical hess_nuc
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pyscf.solvent.hessian.pcm.hess_nuc(pcmobj)[source]
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pyscf.solvent.hessian.pcm.make_hess_object(hess_method)[source]
pyscf.solvent.hessian.smd module
Hessian of SMD solvent model, copied from GPU4PySCF with modification for CPU
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class pyscf.solvent.hessian.smd.WithSolventHess(hess_method)[source]
Bases: object
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kernel(*args, dm=None, atmlst=None, **kwargs)[source]
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make_h1(mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)[source]
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to_gpu()[source]
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undo_solvent()[source]
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pyscf.solvent.hessian.smd.get_cds(smdobj)[source]
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pyscf.solvent.hessian.smd.hess_elec(smdobj, dm, verbose=None)[source]
slow version with finite difference
TODO: use analytical hess_nuc
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pyscf.solvent.hessian.smd.make_hess_object(hess_method)[source]
For hess_method in vacuum, add nuclear Hessian of solvent smdobj
pyscf.solvent.hessian.smd_experiment module
Hessian of SMD solvent model (for experiment and education)
copied from GPU4PySCF with modification for CPU
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pyscf.solvent.hessian.smd_experiment.atomic_surface_tension(symbols, coords, n, alpha, beta, water=True)[source]
TODO: debug later
- list of atomic symbols
- atomic coordinates in Anstrong
- solvent descriptors: n, alpha, beta
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pyscf.solvent.hessian.smd_experiment.hess_swtich_function(R, r, dr)[source]
