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Q-stack 1.0.0 documentation
Q-stack 1.0.0 documentation

Modules

  • qstack.spahm
    • qstack.spahm.rho
      • qstack.spahm.rho.__main__
      • qstack.spahm.rho.atom
      • qstack.spahm.rho.atomic_density
      • qstack.spahm.rho.bond
      • qstack.spahm.rho.bond_selected
      • qstack.spahm.rho.compute_rho_spahm
      • qstack.spahm.rho.Dmatrix
      • qstack.spahm.rho.dmb_rep_atom
      • qstack.spahm.rho.dmb_rep_bond
      • qstack.spahm.rho.lowdin
      • qstack.spahm.rho.parser
      • qstack.spahm.rho.sym
      • qstack.spahm.rho.utils
    • qstack.spahm.compute_spahm
    • qstack.spahm.guesses
    • qstack.spahm.LB2020guess
  • qstack.fields
    • qstack.fields.decomposition
    • qstack.fields.density2file
    • qstack.fields.dm
    • qstack.fields.dori
    • qstack.fields.excited
    • qstack.fields.hf_otpd
    • qstack.fields.hirshfeld
    • qstack.fields.moments
  • qstack.qml
    • qstack.qml.b2r2
    • qstack.qml.slatm
  • qstack.regression
    • qstack.regression.condition
    • qstack.regression.cross_validate_results
    • qstack.regression.final_error
    • qstack.regression.global_kernels
    • qstack.regression.hyperparameters
    • qstack.regression.kernel
    • qstack.regression.kernel_utils
    • qstack.regression.local_kernels
    • qstack.regression.oos
    • qstack.regression.parser
    • qstack.regression.regression
  • qstack.basis_opt
    • qstack.basis_opt.basis_tools
    • qstack.basis_opt.opt
  • qstack.mathutils
    • qstack.mathutils.array
    • qstack.mathutils.fps
    • qstack.mathutils.matrix
    • qstack.mathutils.rotation_matrix
    • qstack.mathutils.wigner
    • qstack.mathutils.xyz_integrals_float
    • qstack.mathutils.xyz_integrals_sym
  • qstack.compound
  • qstack.c2mio
  • qstack.equio
  • qstack.orcaio
  • qstack.constants
  • qstack.reorder
  • qstack.tools
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qstack.fieldsΒΆ

Molecular field analysis module.

Provides tools for density decomposition, molecular fields, and property computation.

Submodules

  • qstack.fields.decomposition
  • qstack.fields.density2file
  • qstack.fields.dm
  • qstack.fields.dori
  • qstack.fields.excited
  • qstack.fields.hf_otpd
  • qstack.fields.hirshfeld
  • qstack.fields.moments
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qstack.fields.decomposition
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