pyscf.solvent.hessian package#

Submodules#

pyscf.solvent.hessian.pcm module#

Gradient of PCM family solvent model, copied from GPU4PyCF with modifications

class pyscf.solvent.hessian.pcm.WithSolventHess(hess_method)[source]#

Bases: object

kernel(*args, dm=None, atmlst=None, **kwargs)[source]#

make_h1(mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)[source]#

to_gpu()[source]#

undo_solvent()[source]#

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

pyscf.solvent.hessian.pcm.hess_elec(pcmobj, dm, verbose=None)[source]#: slow version with finite difference TODO: use analytical hess_nuc

pyscf.solvent.hessian.pcm.hess_nuc(pcmobj)[source]#

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

class pyscf.solvent.hessian.smd.WithSolventHess(hess_method)[source]#

Bases: object

kernel(*args, dm=None, atmlst=None, **kwargs)[source]#

make_h1(mo_coeff, mo_occ, chkfile=None, atmlst=None, verbose=None)[source]#

to_gpu()[source]#

undo_solvent()[source]#

pyscf.solvent.hessian.smd.get_cds(smdobj)[source]#

pyscf.solvent.hessian.smd.hess_elec(smdobj, dm, verbose=None)[source]#: slow version with finite difference TODO: use analytical hess_nuc

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

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

pyscf.solvent.hessian.smd_experiment.hess_swtich_function(R, r, dr)[source]#

Module contents#