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Getting started
User Guide
API reference
Development

GitHub
PyPI

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Orbital transformation
- pyscfad.ao2mo
Coupled cluster methods
- pyscfad.cc
Density fitting
- pyscfad.df
DFT methods
- pyscfad.dft
Full CI
- pyscfad.fci
  - pyscfad.fci.solve_fci
  - pyscfad.fci.fci_slow
    
    pyscfad.fci.fci_slow.absorb_h1e
    
    pyscfad.fci.fci_slow.contract_2e
    
    pyscfad.fci.fci_slow.fci_ovlp
    
    pyscfad.fci.fci_slow.get_occ_loc
    
    pyscfad.fci.fci_slow.kernel
    
    pyscfad.fci.fci_slow.make_hdiag
Geometry optimization
- pyscfad.geomopt
Molecular information
- pyscfad.gto
GW methods
- pyscfad.gw
  - pyscfad.gw.rpa
    
    pyscfad.gw.rpa.RPA
    
    pyscfad.gw.rpa.get_rho_response
    
    pyscfad.gw.rpa.get_rpa_ecorr
    
    pyscfad.gw.rpa.kernel
Machine learning
- pyscfad.ml
MP2 methods
- pyscfad.mp
  - pyscfad.mp.dfmp2
    
    pyscfad.mp.dfmp2.MP2
    
    pyscfad.mp.dfmp2.kernel
  - pyscfad.mp.mp2
    
    pyscfad.mp.mp2.MP2
    
    pyscfad.mp.mp2.RMP2
    
    pyscfad.mp.mp2.make_rdm1
Methods for Solids
- pyscfad.pbc
Property methods
- pyscfad.prop
  - pyscfad.prop.polarizability
    
    pyscfad.prop.polarizability.rhf
  - pyscfad.prop.thermo
    
    pyscfad.prop.thermo.vib
Hartree-Fock methods
- pyscfad.scf
TDSCF methods
- pyscfad.tdscf
  - pyscfad.tdscf.rhf
    
    pyscfad.tdscf.rhf.CIS
    
    pyscfad.tdscf.rhf.TDA
    
    pyscfad.tdscf.rhf.TDBase
    
    pyscfad.tdscf.rhf.cis_ovlp
    
    pyscfad.tdscf.rhf.gen_tda_hop
    
    pyscfad.tdscf.rhf.gen_tda_operation
    
    pyscfad.tdscf.rhf.get_ab
Tools
- pyscfad.tools
Utility functions
- pyscfad.util
XTB models
- pyscfad.xtb

API reference
XTB models
pyscfad.xtb
pyscfad.xtb.util
pyscfad.xtb.util.unique_element_to_atom_indices

pyscfad.xtb.util.unique_element_to_atom_indices#

pyscfad.xtb.util.unique_element_to_atom_indices(mol)[source]#

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unique_element_to_atom_indices()

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