pyscf package#

Subpackages#

pyscf.adc package
- Submodules
- pyscf.adc.dfadc module
- pyscf.adc.radc module
  - RADC
  - kernel()
- pyscf.adc.radc_amplitudes module
- pyscf.adc.radc_ao2mo module
- pyscf.adc.radc_ea module
- pyscf.adc.radc_ip module
- pyscf.adc.radc_ip_cvs module
- pyscf.adc.uadc module
  - UADC
  - kernel()
- pyscf.adc.uadc_amplitudes module
- pyscf.adc.uadc_ao2mo module
- pyscf.adc.uadc_ea module
- pyscf.adc.uadc_ip module
- pyscf.adc.uadc_ip_cvs module
- Module contents
pyscf.agf2 package
- Submodules
- pyscf.agf2.aux_space module
- pyscf.agf2.chempot module
  - binsearch_chempot()
  - minimize_chempot()
- pyscf.agf2.chkfile module
- pyscf.agf2.dfragf2 module
- pyscf.agf2.dfuagf2 module
  - DFUAGF2
  - build_se_part()
- pyscf.agf2.mpi_helper module
- pyscf.agf2.ragf2 module
- pyscf.agf2.ragf2_slow module
  - RAGF2
  - build_se_part()
- pyscf.agf2.uagf2 module
- pyscf.agf2.uagf2_slow module
  - UAGF2
  - build_se_part()
- Module contents
pyscf.ao2mo package
- Submodules
- pyscf.ao2mo.addons module
  - load
  - restore()
- pyscf.ao2mo.incore module
- pyscf.ao2mo.nrr_outcore module
- pyscf.ao2mo.outcore module
- pyscf.ao2mo.r_outcore module
- pyscf.ao2mo.semi_incore module
  - general()
- Module contents
pyscf.cc package
- Submodules
- pyscf.cc.addons module
  - convert_to_gccsd()
  - convert_to_uccsd()
  - spatial2spin()
  - spatial2spinorb()
  - spin2spatial()
- pyscf.cc.bccd module
  - bccd_kernel_()
  - get_mo_ovlp()
  - get_umat_from_t1()
  - logm()
  - transform_l1_to_bo()
  - transform_l2_to_bo()
  - transform_t1_to_bo()
  - transform_t2_to_bo()
- pyscf.cc.ccd module
  - CCD
- pyscf.cc.ccsd module
  - CC
  - CCSD
  - CCSDBase
  - CCSD_Scanner
  - RCCSD
  - amplitudes_to_vector()
  - amplitudes_to_vector_s4()
  - as_scanner()
  - energy()
  - get_d1_diagnostic()
  - get_d2_diagnostic()
  - get_t1_diagnostic()
  - kernel()
  - restore_from_diis_()
  - set_frozen()
  - update_amps()
  - vector_to_amplitudes()
  - vector_to_amplitudes_s4()
- pyscf.cc.ccsd_lambda module
  - kernel()
  - make_intermediates()
  - update_lambda()
- pyscf.cc.ccsd_rdm module
  - make_rdm1()
  - make_rdm2()
- pyscf.cc.ccsd_rdm_slow module
  - make_rdm1()
  - make_rdm2()
- pyscf.cc.ccsd_t module
  - kernel()
- pyscf.cc.ccsd_t_lambda_slow module
  - kernel()
  - make_intermediates()
  - update_lambda()
- pyscf.cc.ccsd_t_rdm_slow module
  - make_rdm1()
  - make_rdm2()
  - p6()
  - r6()
- pyscf.cc.ccsd_t_slow module
  - kernel()
  - r3()
- pyscf.cc.dfccsd module
  - RCCSD
- pyscf.cc.eom_gccsd module
  - EOMEA
    - EOMEA.amplitudes_to_vector()
    - EOMEA.ccsd_star_contract()
    - EOMEA.get_diag()
    - EOMEA.l_matvec()
    - EOMEA.make_imds()
    - EOMEA.matvec()
    - EOMEA.vector_size()
    - EOMEA.vector_to_amplitudes()
  - EOMEA_Ta
    - EOMEA_Ta.make_imds()
  - EOMEE
    - EOMEE.amplitudes_to_vector()
    - EOMEE.eeccsd()
    - EOMEE.gen_matvec()
    - EOMEE.get_diag()
    - EOMEE.kernel()
    - EOMEE.make_imds()
    - EOMEE.matvec()
    - EOMEE.vector_size()
    - EOMEE.vector_to_amplitudes()
  - EOMIP
    - EOMIP.amplitudes_to_vector()
    - EOMIP.ccsd_star_contract()
    - EOMIP.get_diag()
    - EOMIP.l_matvec()
    - EOMIP.make_imds()
    - EOMIP.matvec()
    - EOMIP.vector_size()
    - EOMIP.vector_to_amplitudes()
  - EOMIP_Ta
    - EOMIP_Ta.make_imds()
  - amplitudes_to_vector_ea()
  - amplitudes_to_vector_ip()
  - eaccsd_diag()
  - eaccsd_matvec()
  - eaccsd_star_contract()
  - eeccsd()
  - eeccsd_diag()
  - eeccsd_matvec()
  - ipccsd_diag()
  - ipccsd_matvec()
  - ipccsd_star_contract()
  - leaccsd_matvec()
  - lipccsd_matvec()
  - vector_to_amplitudes_ea()
  - vector_to_amplitudes_ip()
- pyscf.cc.eom_rccsd module
  - EOM
    - EOM.dump_flags()
    - EOM.reset()
  - EOMEA
    - EOMEA.amplitudes_to_vector()
    - EOMEA.ccsd_star_contract()
    - EOMEA.eaccsd()
    - EOMEA.eaccsd_star()
    - EOMEA.eaccsd_star_contract()
    - EOMEA.eea
    - EOMEA.gen_matvec()
    - EOMEA.get_diag()
    - EOMEA.get_init_guess()
    - EOMEA.kernel()
    - EOMEA.l_matvec()
    - EOMEA.make_imds()
    - EOMEA.matvec()
    - EOMEA.spatial2spin()
    - EOMEA.vector_size()
    - EOMEA.vector_to_amplitudes()
  - EOMEA_Ta
    - EOMEA_Ta.make_imds()
  - EOMEE
    - EOMEE.eeccsd()
    - EOMEE.eee
    - EOMEE.get_diag()
    - EOMEE.get_init_guess()
    - EOMEE.kernel()
    - EOMEE.make_imds()
    - EOMEE.vector_size()
  - EOMEESinglet
    - EOMEESinglet.amplitudes_to_vector()
    - EOMEESinglet.eomee_ccsd_singlet()
    - EOMEESinglet.gen_matvec()
    - EOMEESinglet.get_diag()
    - EOMEESinglet.kernel()
    - EOMEESinglet.matvec()
    - EOMEESinglet.spatial2spin()
    - EOMEESinglet.vector_size()
    - EOMEESinglet.vector_to_amplitudes()
  - EOMEESpinFlip
    - EOMEESpinFlip.amplitudes_to_vector()
    - EOMEESpinFlip.eomsf_ccsd()
    - EOMEESpinFlip.gen_matvec()
    - EOMEESpinFlip.get_diag()
    - EOMEESpinFlip.kernel()
    - EOMEESpinFlip.matvec()
    - EOMEESpinFlip.spatial2spin()
    - EOMEESpinFlip.vector_size()
    - EOMEESpinFlip.vector_to_amplitudes()
  - EOMEETriplet
    - EOMEETriplet.amplitudes_to_vector()
    - EOMEETriplet.eomee_ccsd_triplet()
    - EOMEETriplet.gen_matvec()
    - EOMEETriplet.get_diag()
    - EOMEETriplet.kernel()
    - EOMEETriplet.matvec()
    - EOMEETriplet.spatial2spin()
    - EOMEETriplet.vector_size()
    - EOMEETriplet.vector_to_amplitudes()
  - EOMIP
    - EOMIP.amplitudes_to_vector()
    - EOMIP.ccsd_star_contract()
    - EOMIP.eip
    - EOMIP.gen_matvec()
    - EOMIP.get_diag()
    - EOMIP.get_init_guess()
    - EOMIP.ipccsd()
    - EOMIP.ipccsd_star()
    - EOMIP.ipccsd_star_contract()
    - EOMIP.kernel()
    - EOMIP.l_matvec()
    - EOMIP.make_imds()
    - EOMIP.matvec()
    - EOMIP.spatial2spin()
    - EOMIP.vector_size()
    - EOMIP.vector_to_amplitudes()
  - EOMIP_Ta
    - EOMIP_Ta.make_imds()
  - amplitudes_to_vector_ea()
  - amplitudes_to_vector_eomsf()
  - amplitudes_to_vector_ip()
  - amplitudes_to_vector_triplet()
  - eaccsd()
  - eaccsd_diag()
  - eaccsd_matvec()
  - eaccsd_star()
  - eaccsd_star_contract()
  - eeccsd()
  - eeccsd_diag()
  - eeccsd_matvec_sf()
  - eeccsd_matvec_singlet()
  - eeccsd_matvec_triplet()
  - eomee_ccsd_singlet()
  - eomee_ccsd_triplet()
  - eomsf_ccsd()
  - ipccsd()
  - ipccsd_diag()
  - ipccsd_matvec()
  - ipccsd_star()
  - ipccsd_star_contract()
  - kernel()
  - leaccsd_matvec()
  - lipccsd_matvec()
  - perturbed_ccsd_kernel()
  - spatial2spin_ea()
  - spatial2spin_eomsf()
  - spatial2spin_ip()
  - spatial2spin_singlet()
  - spatial2spin_triplet()
  - vector_to_amplitudes_ea()
  - vector_to_amplitudes_eomsf()
  - vector_to_amplitudes_ip()
  - vector_to_amplitudes_triplet()
- pyscf.cc.eom_uccsd module
  - EOMEA
    - EOMEA.amplitudes_to_vector()
    - EOMEA.ccsd_star_contract
    - EOMEA.eaccsd_star
    - EOMEA.get_diag()
    - EOMEA.get_init_guess()
    - EOMEA.l_matvec
    - EOMEA.make_imds()
    - EOMEA.matvec()
    - EOMEA.spatial2spin()
    - EOMEA.spin2spatial()
    - EOMEA.vector_size()
    - EOMEA.vector_to_amplitudes()
  - EOMEE
    - EOMEE.eeccsd()
    - EOMEE.get_diag()
    - EOMEE.kernel()
    - EOMEE.make_imds()
    - EOMEE.vector_size()
  - EOMEESpinFlip
    - EOMEESpinFlip.amplitudes_to_vector()
    - EOMEESpinFlip.eomsf_ccsd()
    - EOMEESpinFlip.gen_matvec()
    - EOMEESpinFlip.get_init_guess()
    - EOMEESpinFlip.kernel()
    - EOMEESpinFlip.matvec()
    - EOMEESpinFlip.spatial2spin()
    - EOMEESpinFlip.spin2spatial()
    - EOMEESpinFlip.vector_size()
    - EOMEESpinFlip.vector_to_amplitudes()
  - EOMEESpinKeep
    - EOMEESpinKeep.amplitudes_to_vector()
    - EOMEESpinKeep.eomee_ccsd()
    - EOMEESpinKeep.gen_matvec()
    - EOMEESpinKeep.get_diag()
    - EOMEESpinKeep.get_init_guess()
    - EOMEESpinKeep.kernel()
    - EOMEESpinKeep.matvec()
    - EOMEESpinKeep.spatial2spin()
    - EOMEESpinKeep.spin2spatial()
    - EOMEESpinKeep.vector_size()
    - EOMEESpinKeep.vector_to_amplitudes()
  - EOMIP
    - EOMIP.amplitudes_to_vector()
    - EOMIP.ccsd_star_contract
    - EOMIP.get_diag()
    - EOMIP.get_init_guess()
    - EOMIP.ipccsd_star
    - EOMIP.l_matvec
    - EOMIP.make_imds()
    - EOMIP.matvec()
    - EOMIP.spatial2spin()
    - EOMIP.spin2spatial()
    - EOMIP.vector_size()
    - EOMIP.vector_to_amplitudes()
  - amplitudes_to_vector_ea()
  - amplitudes_to_vector_eomsf()
  - amplitudes_to_vector_ip()
  - eaccsd_diag()
  - eaccsd_matvec()
  - eeccsd()
  - eeccsd_diag()
  - eomee_ccsd()
  - eomee_ccsd_matvec()
  - eomsf_ccsd()
  - eomsf_ccsd_matvec()
  - ipccsd_diag()
  - ipccsd_matvec()
  - spatial2spin_ea()
  - spatial2spin_eomsf()
  - spatial2spin_ip()
  - spin2spatial_ea()
  - spin2spatial_eomsf()
  - spin2spatial_ip()
  - vector_to_amplitudes_ea()
  - vector_to_amplitudes_eomsf()
  - vector_to_amplitudes_ip()
- pyscf.cc.gccsd module
  - CCSD
  - GCCSD
  - amplitudes_from_rccsd()
  - energy()
  - update_amps()
- pyscf.cc.gccsd_lambda module
  - kernel()
  - make_intermediates()
  - update_lambda()
- pyscf.cc.gccsd_rdm module
  - make_rdm1()
  - make_rdm2()
- pyscf.cc.gccsd_t module
  - kernel()
- pyscf.cc.gccsd_t_lambda module
  - kernel()
  - make_intermediates()
  - update_lambda()
- pyscf.cc.gccsd_t_rdm module
  - make_rdm1()
  - make_rdm2()
- pyscf.cc.gccsd_t_slow module
  - kernel()
- pyscf.cc.gintermediates module
  - Foo()
  - Fov()
  - Fvv()
  - Woooo()
  - Wooov()
  - Wovoo()
  - Wovvo()
  - Wvovv()
  - Wvvvo()
  - Wvvvv()
  - cc_Foo()
  - cc_Fov()
  - cc_Fvv()
  - cc_Woooo()
  - cc_Wovvo()
  - cc_Wvvvv()
  - get_t3p2_imds_slow()
  - make_tau()
- pyscf.cc.momgfccsd module
  - MomGFCCSD
  - block_lanczos_nosymm()
  - block_lanczos_symm()
  - build_block_tridiagonal()
  - build_bra_hole()
  - build_bra_part()
  - build_ket_hole()
  - build_ket_part()
  - contract_ket_hole()
  - contract_ket_part()
  - eig_block_tridiagonal()
  - eigh_block_tridiagonal()
  - kernel()
  - mat_isqrt()
  - mat_sqrt()
- pyscf.cc.qcisd module
  - QCISD
  - RQCISD
  - energy()
  - kernel()
  - update_amps()
- pyscf.cc.qcisd_slow module
  - QCISD
  - kernel()
  - update_amps()
- pyscf.cc.qcisd_t module
  - kernel()
- pyscf.cc.qcisd_t_slow module
  - kernel()
- pyscf.cc.rccsd module
  - RCCSD
  - energy()
  - update_amps()
- pyscf.cc.rccsd_lambda module
  - kernel()
  - make_intermediates()
  - update_lambda()
- pyscf.cc.rccsd_slow module
  - RCCSD
  - energy()
  - update_amps()
- pyscf.cc.rintermediates module
  - Loo()
  - Lvv()
  - W1ovov()
  - W1ovvo()
  - W2ovov()
  - W2ovvo()
  - Woooo()
  - Wooov()
  - Wovoo()
  - Wovov()
  - Wovvo()
  - Wvovv()
  - Wvvvo()
  - Wvvvv()
  - cc_Foo()
  - cc_Fov()
  - cc_Fvv()
  - cc_Woooo()
  - cc_Wvoov()
  - cc_Wvovo()
  - cc_Wvvvv()
  - get_t3p2_imds_slow()
- pyscf.cc.uccsd module
  - CCSD
  - UCCSD
  - amplitudes_from_rccsd()
  - amplitudes_to_vector()
  - energy()
  - make_tau()
  - make_tau_aa()
  - make_tau_ab()
  - update_amps()
  - vector_to_amplitudes()
- pyscf.cc.uccsd_lambda module
  - kernel()
  - make_intermediates()
  - update_lambda()
- pyscf.cc.uccsd_rdm module
  - make_rdm1()
  - make_rdm2()
- pyscf.cc.uccsd_slow module
  - UCCSD
  - energy()
  - update_amps()
  - uspatial2spin()
- pyscf.cc.uccsd_t module
  - kernel()
- pyscf.cc.uccsd_t_lambda module
  - kernel()
  - make_intermediates()
  - update_lambda()
- pyscf.cc.uccsd_t_rdm module
  - make_rdm1()
  - make_rdm2()
  - p6()
  - r4()
  - r6()
- pyscf.cc.uccsd_t_slow module
  - kernel()
- pyscf.cc.uintermediates module
  - Foo()
  - Fov()
  - Fvv()
  - Woooo()
  - Wooov()
  - Woovo()
  - Wovvo()
  - Wvvov()
  - Wvvvo()
  - make_tau()
  - make_tau_aa()
  - make_tau_ab()
- pyscf.cc.uintermediates_slow module
  - Foo()
  - Fov()
  - Fvv()
  - Woooo()
  - Wooov()
  - Wovoo()
  - Wovvo()
  - Wvovv()
  - Wvvvo()
  - Wvvvo_incore()
  - Wvvvv()
  - cc_Foo()
  - cc_Fov()
  - cc_Fvv()
  - cc_Woooo()
  - cc_Wovvo()
  - cc_Wvvvv()
  - make_tau()
- Module contents
  - Coupled Cluster
  - CCSD()
  - FNOCCSD()
  - GCCSD()
  - QCISD()
  - RCCSD()
  - RQCISD()
  - UCCSD()
pyscf.ci package
- Submodules
- pyscf.ci.addons module
  - convert_to_gcisd()
- pyscf.ci.cisd module
- pyscf.ci.gcisd module
- pyscf.ci.ucisd module
- Module contents
  - CISD()
  - GCISD()
  - QCISD()
  - RCISD()
  - RQCISD()
  - UCISD()
pyscf.data package
- Submodules
- pyscf.data.elements module
- pyscf.data.gyro module
- pyscf.data.nist module
- pyscf.data.nucprop module
  - g_factor_to_gyromagnetic_ratio()
  - get_nuc_g_factor()
- pyscf.data.radii module
- Module contents
pyscf.df package
- Subpackages
  - pyscf.df.grad package
  - pyscf.df.hessian package
- Submodules
- pyscf.df.addons module
- pyscf.df.df module
- pyscf.df.df_jk module
- pyscf.df.incore module
- pyscf.df.outcore module
- pyscf.df.r_incore module
- Module contents
  - Density fitting
  - density_fit()
pyscf.dft package
- Subpackages
  - pyscf.dft.xc package
- Submodules
- pyscf.dft.LebedevGrid module
  - MakeAngularGrid()
  - MakeAngularGrid_110()
  - MakeAngularGrid_1202()
  - MakeAngularGrid_14()
  - MakeAngularGrid_1454()
  - MakeAngularGrid_146()
  - MakeAngularGrid_170()
  - MakeAngularGrid_1730()
  - MakeAngularGrid_194()
  - MakeAngularGrid_2030()
  - MakeAngularGrid_230()
  - MakeAngularGrid_2354()
  - MakeAngularGrid_26()
  - MakeAngularGrid_266()
  - MakeAngularGrid_2702()
  - MakeAngularGrid_302()
  - MakeAngularGrid_3074()
  - MakeAngularGrid_3470()
  - MakeAngularGrid_350()
  - MakeAngularGrid_38()
  - MakeAngularGrid_3890()
  - MakeAngularGrid_4334()
  - MakeAngularGrid_434()
  - MakeAngularGrid_4802()
  - MakeAngularGrid_50()
  - MakeAngularGrid_5294()
  - MakeAngularGrid_5810()
  - MakeAngularGrid_590()
  - MakeAngularGrid_6()
  - MakeAngularGrid_74()
  - MakeAngularGrid_770()
  - MakeAngularGrid_86()
  - MakeAngularGrid_974()
  - SphGenOh()
- pyscf.dft.dft_parser module
- pyscf.dft.dks module
  - DKS
  - KohnShamDFT
  - RDKS
  - RKS
  - UDKS
  - UKS
  - energy_elec()
  - get_veff()
- pyscf.dft.gen_grid module
  - Grids
  - arg_group_grids()
  - gen_atomic_grids()
  - gen_partition()
  - get_partition()
  - make_mask()
  - nwchem_prune()
  - original_becke()
  - sg1_prune()
  - stratmann()
  - treutler_prune()
- pyscf.dft.gen_libxc_param module
- pyscf.dft.gen_xcfun_param module
- pyscf.dft.gks module
  - GKS
  - get_veff()
- pyscf.dft.gks_symm module
  - GKS
- pyscf.dft.libxc module
  - define_xc()
  - define_xc_()
  - eval_xc()
  - eval_xc1()
  - eval_xc_eff()
  - hybrid_coeff()
  - is_gga()
  - is_hybrid_xc()
  - is_lda()
  - is_meta_gga()
  - is_nlc()
  - libxc_reference()
  - libxc_reference_doi()
  - libxc_version()
  - max_deriv_order()
  - needs_laplacian()
  - nlc_coeff()
  - parse_xc()
  - parse_xc_name()
  - rsh_coeff()
  - test_deriv_order()
  - xc_reference()
  - xc_type()
- pyscf.dft.numint module
  - LibXCMixin
    - LibXCMixin.eval_xc()
    - LibXCMixin.eval_xc_eff()
    - LibXCMixin.hybrid_coeff()
    - LibXCMixin.libxc
    - LibXCMixin.nlc_coeff()
    - LibXCMixin.omega
    - LibXCMixin.rsh_and_hybrid_coeff()
    - LibXCMixin.rsh_coeff()
  - NumInt
    - NumInt.block_loop()
    - NumInt.cache_xc_kernel()
    - NumInt.cache_xc_kernel1()
    - NumInt.cutoff
    - NumInt.eval_ao()
    - NumInt.eval_rho()
    - NumInt.eval_rho1()
    - NumInt.eval_rho2()
    - NumInt.get_fxc()
    - NumInt.get_rho()
    - NumInt.get_vxc()
    - NumInt.make_mask()
    - NumInt.nr_fxc()
    - NumInt.nr_nlc_vxc()
    - NumInt.nr_rks()
    - NumInt.nr_rks_fxc()
    - NumInt.nr_rks_fxc_st()
    - NumInt.nr_sap()
    - NumInt.nr_sap_vxc()
    - NumInt.nr_uks()
    - NumInt.nr_uks_fxc()
    - NumInt.nr_vxc()
    - NumInt.to_gpu()
  - cache_xc_kernel()
  - cache_xc_kernel1()
  - eval_ao()
  - eval_mat()
  - eval_rho()
  - eval_rho1()
  - eval_rho2()
  - get_rho()
  - nr_fxc()
  - nr_nlc_vxc()
  - nr_rks()
  - nr_rks_fxc()
  - nr_rks_fxc_st()
  - nr_rks_vxc()
  - nr_sap_vxc()
  - nr_uks()
  - nr_uks_fxc()
  - nr_uks_vxc()
  - nr_vxc()
- pyscf.dft.numint2c module
  - NumInt2C
  - eval_rho()
  - mcfun_eval_xc_adapter()
- pyscf.dft.r_numint module
  - RNumInt
  - cache_xc_kernel()
  - cache_xc_kernel1()
  - eval_ao()
  - eval_rho()
  - get_rho()
  - r_fxc()
  - r_vxc()
- pyscf.dft.radi module
  - becke()
  - becke_atomic_radii_adjust()
  - delley()
  - gauss_chebyshev()
  - gauss_legendre()
  - mura_knowles()
  - murray()
  - treutler()
  - treutler_ahlrichs()
  - treutler_atomic_radii_adjust()
- pyscf.dft.rks module
  - KohnShamDFT
  - RKS
  - define_xc_()
  - energy_elec()
  - get_veff()
  - get_vsap()
  - init_guess_by_vsap()
  - prune_small_rho_grids_()
- pyscf.dft.rks_symm module
  - RKS
  - ROKS
  - SymAdaptedRKS
  - SymAdaptedROKS
- pyscf.dft.roks module
  - ROKS
  - get_veff()
- pyscf.dft.sap module
  - sap_effective_charge()
- pyscf.dft.sap_data module
- pyscf.dft.uks module
  - UKS
  - energy_elec()
  - get_veff()
  - get_vsap()
- pyscf.dft.uks_symm module
  - SymAdaptedUKS
  - UKS
- pyscf.dft.xc_deriv module
  - count_combinations()
  - transform_fxc()
  - transform_kxc()
  - transform_lxc()
  - transform_vxc()
  - transform_xc()
  - ts2ud()
  - ud2ts()
- pyscf.dft.xcfun module
  - define_xc()
  - define_xc_()
  - eval_xc()
  - eval_xc1()
  - eval_xc_eff()
  - hybrid_coeff()
  - is_gga()
  - is_hybrid_xc()
  - is_lda()
  - is_meta_gga()
  - is_nlc()
  - max_deriv_order()
  - nlc_coeff()
  - parse_xc()
  - parse_xc_name()
  - rsh_coeff()
  - test_deriv_order()
  - xc_type()
- Module contents
  - Density functional theory
  - DFT()
  - DKS()
  - GKS()
  - KS()
  - RKS()
  - ROKS()
  - UKS()
  - X2C()
  - X2C_KS()
pyscf.eph package
- Submodules
- pyscf.eph.eph_fd module
- pyscf.eph.rhf module
- pyscf.eph.rks module
  - EPH
  - get_eph()
- pyscf.eph.uhf module
- pyscf.eph.uks module
  - EPH
  - get_eph()
- Module contents
  - First order electron phonon matrix
  - EPH()
pyscf.fci package
- Submodules
- pyscf.fci.addons module
  - SpinPenaltyFCISolver
  - cre_a()
  - cre_b()
  - cylindrical_init_guess()
  - des_a()
  - des_b()
  - det_overlap()
  - fix_spin()
  - fix_spin_()
  - guess_wfnsym()
  - initguess_triplet()
  - large_ci()
  - overlap()
  - symm_initguess()
  - symmetrize_wfn()
  - transform_ci()
  - transform_ci_for_orbital_rotation()
- pyscf.fci.cistring module
  - OIndexList
  - addr2str()
  - addrs2str()
  - cre_des_sign()
  - cre_sign()
  - des_sign()
  - gen_cre_str_index()
  - gen_des_str_index()
  - gen_linkstr_index()
  - gen_linkstr_index_o1()
  - gen_linkstr_index_trilidx()
  - gen_occslst()
  - gen_strings4orblist()
  - make_strings()
  - parity()
  - reform_linkstr_index()
  - str2addr()
  - strs2addr()
  - sub_addrs()
  - tn_strs()
- pyscf.fci.direct_ep module
  - contract_1e()
  - contract_2e()
  - contract_2e_hubbard()
  - contract_all()
  - contract_ep()
  - contract_pp()
  - cre_phonon()
  - des_phonon()
  - kernel()
  - make_hdiag()
  - make_rdm12e()
  - make_rdm1e()
  - make_rdm1p()
  - make_shape()
  - slices_for()
  - slices_for_cre()
  - slices_for_des()
- pyscf.fci.direct_nosym module
  - FCI
  - FCISolver
  - absorb_h1e()
  - contract_1e()
  - contract_2e()
  - energy()
  - make_hdiag()
- pyscf.fci.direct_spin0 module
  - FCI
  - FCISolver
  - contract_1e()
  - contract_2e()
  - energy()
  - get_init_guess()
  - kernel()
  - kernel_ms0()
  - make_hdiag()
  - make_rdm1()
  - make_rdm12()
  - make_rdm1s()
  - trans_rdm1()
  - trans_rdm12()
  - trans_rdm1s()
- pyscf.fci.direct_spin0_symm module
  - FCI
  - FCISolver
  - contract_2e()
  - get_init_guess()
  - get_init_guess_cyl_sym()
- pyscf.fci.direct_spin1 module
  - FCI
  - FCIBase
    - FCIBase.absorb_h1e()
    - FCIBase.contract_1e()
    - FCIBase.contract_2e()
    - FCIBase.contract_ss()
    - FCIBase.conv_tol
    - FCIBase.conv_tol_residual
    - FCIBase.davidson_only
    - FCIBase.dump_flags()
    - FCIBase.e_tot
    - FCIBase.eig()
    - FCIBase.energy()
    - FCIBase.gen_linkstr()
    - FCIBase.get_init_guess()
    - FCIBase.kernel()
    - FCIBase.large_ci()
    - FCIBase.lessio
    - FCIBase.level_shift
    - FCIBase.lindep
    - FCIBase.make_hdiag()
    - FCIBase.make_precond()
    - FCIBase.make_rdm1()
    - FCIBase.make_rdm12()
    - FCIBase.make_rdm12s()
    - FCIBase.make_rdm1s()
    - FCIBase.make_rdm2()
    - FCIBase.max_cycle
    - FCIBase.max_space
    - FCIBase.nstates
    - FCIBase.pspace()
    - FCIBase.pspace_size
    - FCIBase.spin_square()
    - FCIBase.threads
    - FCIBase.trans_rdm1()
    - FCIBase.trans_rdm12()
    - FCIBase.trans_rdm12s()
    - FCIBase.trans_rdm1s()
  - FCISolver
    - FCISolver.to_gpu()
    - FCISolver.transform_ci_for_orbital_rotation()
  - FCIvector
  - absorb_h1e()
  - contract_1e()
  - contract_2e()
  - energy()
  - get_init_guess()
  - kernel()
  - kernel_ms1()
  - make_diag_precond()
  - make_hdiag()
  - make_pspace_precond()
  - make_rdm1()
  - make_rdm12()
  - make_rdm12s()
  - make_rdm1s()
  - pspace()
  - trans_rdm1()
  - trans_rdm12()
  - trans_rdm12s()
  - trans_rdm1s()
- pyscf.fci.direct_spin1_cyl_sym module
  - FCI
  - FCISolver
  - argsort_strs_by_irrep()
  - contract_2e()
  - gen_str_irrep()
  - get_init_guess()
  - guess_wfnsym()
  - reorder_eri()
  - sym_allowed_indices()
- pyscf.fci.direct_spin1_symm module
  - FCI
  - FCISolver
  - argsort_strs_by_irrep()
  - contract_2e()
  - energy()
  - gen_str_irrep()
  - get_init_guess()
  - get_init_guess_cyl_sym()
  - guess_wfnsym()
  - kernel()
  - reorder_eri()
  - sym_allowed_indices()
- pyscf.fci.direct_uhf module
  - FCI
  - FCISolver
  - absorb_h1e()
  - contract_1e()
  - contract_2e()
  - contract_2e_hubbard()
  - energy()
  - kernel()
  - make_hdiag()
  - make_rdm1()
  - pspace()
  - trans_rdm1()
- pyscf.fci.fci_dhf_slow module
  - FCI
  - FCISolver
  - absorb_h1e()
  - contract_2e()
  - kernel()
  - kernel_dhf()
  - make_hdiag()
  - make_rdm1()
  - make_rdm12()
  - reorder_rdm()
- pyscf.fci.fci_slow module
  - absorb_h1e()
  - contract_1e()
  - contract_2e()
  - contract_2e_hubbard()
  - kernel()
  - make_hdiag()
  - make_rdm1()
  - make_rdm12()
  - reorder_rdm()
- pyscf.fci.rdm module
  - make_dm123()
  - make_dm1234()
  - make_rdm1()
  - make_rdm12()
  - make_rdm12_ms0()
  - make_rdm12_spin1()
  - make_rdm1_ms0()
  - make_rdm1_spin1()
  - reorder_dm12()
  - reorder_dm123()
  - reorder_dm1234()
  - reorder_rdm()
- pyscf.fci.selected_ci module
  - SCI
  - SCIvector
  - SelectedCI
    - SelectedCI.ci_coeff_cutoff
    - SelectedCI.contract_2e()
    - SelectedCI.contract_ss()
    - SelectedCI.conv_tol
    - SelectedCI.dump_flags()
    - SelectedCI.enlarge_space()
    - SelectedCI.gen_linkstr()
    - SelectedCI.get_init_guess()
    - SelectedCI.kernel()
    - SelectedCI.kernel_fixed_space()
    - SelectedCI.large_ci()
    - SelectedCI.make_hdiag()
    - SelectedCI.make_rdm1()
    - SelectedCI.make_rdm12()
    - SelectedCI.make_rdm12s()
    - SelectedCI.make_rdm1s()
    - SelectedCI.make_rdm2()
    - SelectedCI.make_rdm2s()
    - SelectedCI.select_cutoff
    - SelectedCI.spin_square()
    - SelectedCI.start_tol
    - SelectedCI.tol_decay_rate
    - SelectedCI.trans_rdm1()
    - SelectedCI.trans_rdm1s()
  - contract_2e()
  - contract_ss()
  - cre_des_linkstr()
  - cre_des_linkstr_tril()
  - des_des_linkstr()
  - des_des_linkstr_tril()
  - enlarge_space()
  - from_fci()
  - gen_cre_linkstr()
  - gen_des_linkstr()
  - kernel()
  - kernel_fixed_space()
  - kernel_float_space()
  - make_hdiag()
  - make_rdm1()
  - make_rdm1s()
  - make_rdm2()
  - make_rdm2s()
  - select_strs()
  - spin_square()
  - to_fci()
  - trans_rdm1()
  - trans_rdm1s()
- pyscf.fci.selected_ci_slow module
  - SelectedCI
  - contract_2e()
  - cre_des_linkstr()
  - des_des_linkstr()
  - enlarge_space()
  - kernel()
  - make_hdiag()
  - make_rdm1()
  - make_rdm2()
- pyscf.fci.selected_ci_spin0 module
  - SCI
  - SelectedCI
  - contract_2e()
  - enlarge_space()
  - kernel()
  - make_hdiag()
- pyscf.fci.selected_ci_spin0_symm module
  - SCI
  - SelectedCI
  - contract_2e()
  - kernel()
- pyscf.fci.selected_ci_symm module
  - SCI
  - SelectedCI
  - contract_2e()
  - kernel()
  - reorder4irrep()
- pyscf.fci.spin_op module
  - contract_ss()
  - local_spin()
  - make_rdm2_abba()
  - make_rdm2_baab()
  - spin_square()
  - spin_square0()
  - spin_square_general()
- Module contents
  - FCI()
  - solver()
pyscf.geomopt package
- Submodules
- pyscf.geomopt.addons module
- pyscf.geomopt.berny_solver module
- pyscf.geomopt.geometric_solver module
- Module contents
  - optimize()
pyscf.grad package
- Submodules
- pyscf.grad.casci module
  - CASCI_GradScanner
  - Grad
  - Gradients
  - as_scanner()
  - grad_elec()
- pyscf.grad.casscf module
  - CASSCF_GradScanner
  - Grad
  - Gradients
  - as_scanner()
  - grad_elec()
- pyscf.grad.ccsd module
  - CCSD_GradScanner
    - CCSD_GradScanner.converged
  - Grad
  - Gradients
  - as_scanner()
  - grad_elec()
- pyscf.grad.ccsd_slow module
  - index_frozen_active()
  - kernel()
- pyscf.grad.ccsd_t module
  - Gradients
    - Gradients.grad_elec()
  - grad_elec()
- pyscf.grad.cisd module
  - CISD_GradScanner
    - CISD_GradScanner.converged
  - Grad
  - Gradients
  - as_scanner()
  - grad_elec()
- pyscf.grad.dhf module
  - Grad
  - Gradients
  - GradientsBase
  - get_coulomb_hf()
  - get_hcore()
  - get_ovlp()
  - get_veff()
  - grad_elec()
- pyscf.grad.dispersion module
  - get_dispersion()
- pyscf.grad.lagrange module
  - Gradients
  - LagPrec
- pyscf.grad.mp2 module
  - Grad
  - Gradients
  - MP2_GradScanner
    - MP2_GradScanner.converged
  - as_scanner()
  - grad_elec()
- pyscf.grad.rhf module
  - Grad
  - Gradients
  - GradientsBase
  - GradientsMixin
  - SCF_GradScanner
  - as_scanner()
  - get_hcore()
  - get_jk()
  - get_ovlp()
  - get_veff()
  - grad_elec()
  - grad_nuc()
  - hcore_generator()
  - make_rdm1e()
  - symmetrize()
- pyscf.grad.rks module
  - Grad
  - Gradients
  - get_nlc_vxc()
  - get_nlc_vxc_full_response()
  - get_veff()
  - get_vxc()
  - get_vxc_full_response()
  - grids_noresponse_cc()
  - grids_response_cc()
- pyscf.grad.rohf module
  - Grad
  - Gradients
  - make_rdm1e()
- pyscf.grad.roks module
  - Grad
  - Gradients
- pyscf.grad.sacasscf module
  - CASSCF_GradScanner
    - CASSCF_GradScanner.converged
  - Gradients
  - Lci_dot_dgci_dx()
  - Lorb_dot_dgorb_dx()
  - SACASLagPrec
  - as_scanner()
- pyscf.grad.tdrhf module
  - Grad
  - Gradients
  - TDSCF_GradScanner
    - TDSCF_GradScanner.converged
  - as_scanner()
  - grad_elec()
- pyscf.grad.tdrks module
  - Grad
  - Gradients
    - Gradients.grad_elec()
  - grad_elec()
- pyscf.grad.tduhf module
  - Grad
  - Gradients
    - Gradients.grad_elec()
  - grad_elec()
- pyscf.grad.tduks module
  - Grad
  - Gradients
    - Gradients.grad_elec()
  - grad_elec()
- pyscf.grad.uccsd module
  - Grad
  - Gradients
    - Gradients.grad_elec()
  - grad_elec()
- pyscf.grad.uccsd_t module
  - Gradients
    - Gradients.grad_elec()
  - grad_elec()
- pyscf.grad.ucisd module
  - Grad
  - Gradients
    - Gradients.grad_elec()
  - grad_elec()
- pyscf.grad.uhf module
  - Grad
  - Gradients
  - get_veff()
  - grad_elec()
  - make_rdm1e()
- pyscf.grad.uks module
  - Grad
  - Gradients
  - get_veff()
  - get_vxc()
  - get_vxc_full_response()
- pyscf.grad.ump2 module
  - Grad
  - Gradients
    - Gradients.grad_elec()
  - grad_elec()
- Module contents
  - Analytical nuclear gradients
pyscf.gto package
- Subpackages
  - pyscf.gto.basis package
- Submodules
- pyscf.gto.cmd_args module
  - cmd_args()
- pyscf.gto.ecp module
- pyscf.gto.eval_gto module
  - eval_gto()
  - make_screen_index()
- pyscf.gto.ft_ao module
  - ft_ao()
  - ft_aopair()
- pyscf.gto.mole module
- pyscf.gto.moleintor module
- pyscf.gto.pp_int module
  - get_gth_pp()
- Module contents
pyscf.gw package
- Submodules
- pyscf.gw.gw_ac module
- pyscf.gw.gw_cd module
- pyscf.gw.gw_exact module
- pyscf.gw.gw_slow module
- pyscf.gw.rpa module
- pyscf.gw.ugw_ac module
- pyscf.gw.urpa module
  - URPA
- Module contents
  - GW()
pyscf.hessian package
- Submodules
- pyscf.hessian.dispersion module
  - get_dispersion()
- pyscf.hessian.rhf module
- pyscf.hessian.rks module
- pyscf.hessian.thermo module
- pyscf.hessian.uhf module
- pyscf.hessian.uks module
- Module contents
pyscf.lib package
- Submodules
- pyscf.lib.chkfile module
  - dump()
  - dump_chkfile_key()
  - dump_mol()
  - load()
  - load_chkfile_key()
  - load_mol()
  - save()
  - save_mol()
- pyscf.lib.diis module
  - DIIS
  - restore()
- pyscf.lib.exceptions module
  - BasisNotFoundError
  - PointGroupSymmetryError
- pyscf.lib.libagf2 module
- pyscf.lib.libao2mo module
- pyscf.lib.libcc module
- pyscf.lib.libcgto module
- pyscf.lib.libcvhf module
- pyscf.lib.libdft module
- pyscf.lib.libfci module
- pyscf.lib.libmcscf module
- pyscf.lib.libnp_helper module
- pyscf.lib.libopenblas-r0-f650aae0 module
- pyscf.lib.libpbc module
- pyscf.lib.libri module
- pyscf.lib.libsolvent module
- pyscf.lib.libxc_itrf module
- pyscf.lib.libxcfun_itrf module
- pyscf.lib.linalg_helper module
  - LinearDependenceError
  - cho_solve()
  - davidson()
  - davidson1()
  - davidson_nosym()
  - davidson_nosym1()
  - dgeev()
  - dgeev1()
  - dsolve()
  - dsyev()
  - eig()
  - eigh()
  - eigh_by_blocks()
  - krylov()
  - make_diag_precond()
  - pick_real_eigs()
  - safe_eigh()
  - solve()
- pyscf.lib.logger module
  - Log level
  - timer
  - Logger
  - debug()
  - debug1()
  - debug2()
  - debug3()
  - debug4()
  - error()
  - flush()
  - info()
  - log()
  - new_logger()
  - note()
  - stdout()
  - timer()
  - timer_debug1()
  - warn()
- pyscf.lib.misc module
  - GradScanner
    - GradScanner.converged
    - GradScanner.e_tot
    - GradScanner.undo_scanner()
  - H5FileWrap
  - H5TmpFile
    - H5TmpFile.close()
  - ProcessRuntimeError
  - ProcessWithReturnValue
    - ProcessWithReturnValue.get()
    - ProcessWithReturnValue.join()
  - SinglePointScanner
    - SinglePointScanner.undo_scanner()
  - StreamObject
    - StreamObject.apply()
    - StreamObject.check_sanity()
    - StreamObject.copy()
    - StreamObject.kernel()
    - StreamObject.post_kernel()
    - StreamObject.pre_kernel()
    - StreamObject.run()
    - StreamObject.set()
    - StreamObject.stdout
    - StreamObject.verbose
    - StreamObject.view()
  - ThreadRuntimeError
  - ThreadWithReturnValue
    - ThreadWithReturnValue.get()
    - ThreadWithReturnValue.join()
  - ThreadWithTraceBack
    - ThreadWithTraceBack.join()
  - alias()
  - arg_first_match()
  - background()
  - background_process()
  - background_thread()
  - bg()
  - bg_process()
  - bg_thread()
  - bp()
  - c_double_arr()
  - c_double_p
  - c_int_arr()
  - c_null_ptr
  - call_in_background
  - capture_stdout
    - capture_stdout.read()
  - check_sanity()
  - class_as_method()
  - ctypes_stdout
  - current_memory()
  - drop_class()
  - f_double_arr()
  - f_int_arr()
  - find_if()
  - finger()
  - fingerprint()
  - flatten()
  - format_sys_info()
  - fp()
  - git_info()
  - h5filewrite_options
  - index_tril_to_pair()
  - invalid_method()
  - isinteger()
  - isintsequence()
  - issequence()
  - light_speed
  - load_library()
  - make_class()
  - map_with_prefetch()
  - member()
  - module_method()
  - ndpointer()
  - num_threads()
  - omnimethod
  - overwrite_mro()
  - prange()
  - prange_split()
  - prange_tril()
  - quite_run
  - remove_dup()
  - remove_if()
  - replace_class()
  - repo_info()
  - set_class()
  - square_mat_in_trilu_indices()
  - temporary_env
  - to_gpu()
  - tril_product()
  - view()
  - with_doc()
  - with_multiproc_nproc
  - with_omp_threads
- pyscf.lib.numpy_helper module
  - NPArrayWithTag
  - base_repr_int()
  - cartesian_prod()
  - cleanse()
  - cond()
  - condense()
  - ddot()
  - direct_sum()
  - dot()
  - einsum()
  - expm()
  - frompointer()
  - hermi_sum()
  - hermi_triu()
  - inv_base_repr_int()
  - isin_1d()
  - locs_to_indices()
  - ndarray_pointer_2d()
  - pack_tril()
  - solve_lineq_by_SVD()
  - split_reshape()
  - tag_array()
  - take_2d()
  - takebak_2d()
  - transpose()
  - transpose_sum()
  - unpack_row()
  - unpack_tril()
  - zdot()
  - zdotCN()
  - zdotNC()
  - zdotNN()
- pyscf.lib.parameters module
  - Scratch directory
  - Maximum memory
- pyscf.lib.scipy_helper module
  - pivoted_cholesky()
  - pivoted_cholesky_python()
- Module contents
pyscf.lo package
- Submodules
- pyscf.lo.boys module
- pyscf.lo.cholesky module
  - cholesky_mos()
- pyscf.lo.edmiston module
- pyscf.lo.iao module
- pyscf.lo.ibo module
- pyscf.lo.nao module
- pyscf.lo.orth module
- pyscf.lo.pipek module
- pyscf.lo.pipek_jacobi module
  - PipekMezey_stability_jacobi()
- pyscf.lo.vvo module
  - livvo()
  - vvo()
- Module contents
pyscf.mcscf package
- Submodules
- pyscf.mcscf.PiOS module
  - Atoms_w_Coords()
  - FindValenceAoIndices()
  - GetCovalentRadius()
  - GetNumPiElec()
  - GetPzOrientation()
  - MakeIaosRaw()
  - MakeOverlappingOrbSubspace()
  - MakePiOS()
  - MakePiSystemOrbitals()
  - MakePzMinaoVectors()
  - MakeShells()
  - MakeShellsForElement()
  - MakeSmh()
  - SemiCanonicalize()
  - mdot()
  - rmsd()
- pyscf.mcscf.addons module
  - StateAverageFCISolver
    - StateAverageFCISolver.approx_kernel()
    - StateAverageFCISolver.dump_flags()
    - StateAverageFCISolver.kernel()
    - StateAverageFCISolver.make_rdm1()
    - StateAverageFCISolver.make_rdm12()
    - StateAverageFCISolver.make_rdm12s()
    - StateAverageFCISolver.make_rdm1s()
    - StateAverageFCISolver.states_make_rdm1()
    - StateAverageFCISolver.states_make_rdm12()
    - StateAverageFCISolver.states_make_rdm12s()
    - StateAverageFCISolver.states_make_rdm1s()
    - StateAverageFCISolver.states_trans_rdm12()
    - StateAverageFCISolver.trans_rdm12()
    - StateAverageFCISolver.undo_state_average()
  - StateAverageMCSCF
    - StateAverageMCSCF.Gradients()
    - StateAverageMCSCF.NACs()
    - StateAverageMCSCF.e_average
    - StateAverageMCSCF.e_states
    - StateAverageMCSCF.nac_method()
    - StateAverageMCSCF.nuc_grad_method()
    - StateAverageMCSCF.undo_state_average()
    - StateAverageMCSCF.weights
  - StateAverageMCSCFSolver
    - StateAverageMCSCFSolver.Gradients()
  - StateAverageMixFCISolver
    - StateAverageMixFCISolver.approx_kernel()
    - StateAverageMixFCISolver.kernel()
    - StateAverageMixFCISolver.large_ci
    - StateAverageMixFCISolver.make_rdm1()
    - StateAverageMixFCISolver.make_rdm12()
    - StateAverageMixFCISolver.make_rdm12s()
    - StateAverageMixFCISolver.make_rdm1s()
    - StateAverageMixFCISolver.spin_square
    - StateAverageMixFCISolver.states_make_rdm1()
    - StateAverageMixFCISolver.states_make_rdm12()
    - StateAverageMixFCISolver.states_make_rdm12s()
    - StateAverageMixFCISolver.states_make_rdm1s()
    - StateAverageMixFCISolver.states_trans_rdm12()
    - StateAverageMixFCISolver.trans_rdm12()
    - StateAverageMixFCISolver.transform_ci_for_orbital_rotation
    - StateAverageMixFCISolver.undo_state_average()
  - StateAverageMixFCISolver_solver_args
  - StateAverageMixFCISolver_state_args
  - StateSpecificFCISolver
    - StateSpecificFCISolver.approx_kernel()
    - StateSpecificFCISolver.kernel()
    - StateSpecificFCISolver.undo_state_specific()
  - cas_natorb()
  - caslst_by_irrep()
  - get_fock()
  - get_spin_square()
  - make_natural_orbitals()
  - make_rdm1()
  - make_rdm12()
  - make_rdm1s()
  - make_spin_casdm1()
  - map2hf()
  - project_init_guess()
  - project_init_guess_old()
  - select_mo_by_irrep()
  - sort_mo()
  - sort_mo_by_irrep()
  - spin_square()
  - state_average()
  - state_average_()
  - state_average_mix()
  - state_average_mix_()
  - state_specific()
  - state_specific_()
- pyscf.mcscf.apc module
  - APC
    - APC.kernel()
  - Chooser
    - Chooser.kernel()
- pyscf.mcscf.avas module
  - AVAS
    - AVAS.dump_flags()
    - AVAS.kernel()
  - avas()
  - kernel()
- pyscf.mcscf.casci module
  - CASBase
  - CASCI
  - CASCI_Scanner
  - analyze()
  - as_scanner()
  - canonicalize()
  - cas_natorb()
  - get_fock()
  - h1e_for_cas()
  - kernel()
- pyscf.mcscf.casci_symm module
  - CASCI
  - SymAdaptedCASCI
  - eig()
  - label_symmetry_()
- pyscf.mcscf.chkfile module
  - dump_mcscf()
  - load_mcscf()
- pyscf.mcscf.df module
  - approx_hessian()
  - density_fit()
  - prange()
- pyscf.mcscf.dmet_cas module
  - dmet_cas()
  - guess_cas()
  - kernel()
  - search_for_degeneracy()
  - symmetrize()
- pyscf.mcscf.mc1step module
  - CASSCF
  - CASSCF_Scanner
  - as_scanner()
  - expmat()
  - gen_g_hop()
  - kernel()
  - max_stepsize_scheduler()
  - rotate_orb_cc()
- pyscf.mcscf.mc1step_symm module
  - CASSCF
  - SymAdaptedCASSCF
- pyscf.mcscf.mc2step module
  - kernel()
- pyscf.mcscf.mc_ao2mo module
  - prange()
  - trans_e1_incore()
  - trans_e1_outcore()
- pyscf.mcscf.newton_casscf module
  - CASSCF
  - extract_rotation()
  - gen_g_hop()
  - kernel()
  - update_orb_ci()
- pyscf.mcscf.newton_casscf_symm module
  - CASSCF
- pyscf.mcscf.ucasci module
  - CASCI
  - UCASBase
  - UCASCI
  - extract_orbs()
  - h1e_for_cas()
  - kernel()
- pyscf.mcscf.umc1step module
  - CASSCF
  - UCASSCF
  - gen_g_hop()
  - kernel()
- pyscf.mcscf.umc2step module
  - kernel()
- pyscf.mcscf.umc_ao2mo module
  - trans_e1_incore()
  - trans_e1_outcore()
- Module contents
  - CASCI()
  - CASSCF()
  - DFCASCI()
  - DFCASSCF()
  - RCASCI()
  - RCASSCF()
  - UCASCI()
  - UCASSCF()
  - density_fit()
  - newton()
pyscf.mp package
- Submodules
- pyscf.mp.dfgmp2 module
  - DFGMP2
  - kernel()
- pyscf.mp.dfmp2 module
- pyscf.mp.dfmp2_native module
- pyscf.mp.dfump2_native module
- pyscf.mp.gmp2 module
- pyscf.mp.mp2 module
- pyscf.mp.mp2f12_slow module
- pyscf.mp.ump2 module
- Module contents
  - GMP2()
  - MP2()
  - RMP2()
  - UMP2()
pyscf.mrpt package
- Submodules
- pyscf.mrpt.nevpt2 module
- Module contents
pyscf.nac package
- Submodules
- pyscf.nac.sacasscf module
- Module contents
  - Analytical Nonadiabatic Coupling Vectors
pyscf.pbc package
- Subpackages
- Module contents
pyscf.qmmm package
- Submodules
- pyscf.qmmm.itrf module
- pyscf.qmmm.mm_mole module
  - Mole
    - Mole.get_zetas()
  - create_mm_mol()
- Module contents
pyscf.scf package
- Submodules
- pyscf.scf.addons module
  - canonical_orth_()
  - convert_to_ghf()
  - convert_to_rhf()
  - convert_to_uhf()
  - dynamic_level_shift()
  - dynamic_level_shift_()
  - dynamic_occ()
  - dynamic_occ_()
  - dynamic_sz_()
  - fast_newton()
  - float_occ()
  - float_occ_()
  - follow_state()
  - follow_state_()
  - frac_occ()
  - frac_occ_()
  - get_ghf_orbspin()
  - mom_occ()
  - mom_occ_()
  - partial_cholesky_orth_()
  - project_dm_nr2nr()
  - project_dm_nr2r()
  - project_dm_r2r()
  - project_mo_nr2nr()
  - project_mo_nr2r()
  - project_mo_r2r()
  - remove_linear_dep()
  - remove_linear_dep_()
  - smearing()
  - smearing_()
- pyscf.scf.atom_hf module
  - AtomHF1e
    - AtomHF1e.eig()
  - AtomSphAverageRHF
  - AtomSphericAverageRHF
  - frac_occ()
  - get_atm_nrhf()
- pyscf.scf.atom_hf_pp module
  - AtomHF1ePP
    - AtomHF1ePP.eig()
    - AtomHF1ePP.get_hcore()
  - AtomSCFPP
    - AtomSCFPP.get_hcore()
  - get_pp_loc()
  - get_pp_loc_part1_rs()
  - get_pp_loc_part2()
  - get_pp_nl()
- pyscf.scf.atom_ks module
  - AtomSphAverageRKS
  - AtomSphericAverageRKS
  - get_atm_nrks()
- pyscf.scf.chkfile module
  - dump_scf()
  - load_scf()
- pyscf.scf.cphf module
  - kernel()
  - solve()
  - solve_nos1()
  - solve_withs1()
- pyscf.scf.dhf module
  - DHF
    - DHF.Gradients()
    - DHF.TDA()
    - DHF.TDHF()
    - DHF.analyze()
    - DHF.build()
    - DHF.conv_tol
    - DHF.dip_moment()
    - DHF.dump_flags()
    - DHF.energy_elec()
    - DHF.gen_response()
    - DHF.get_grad()
    - DHF.get_hcore()
    - DHF.get_jk()
    - DHF.get_occ()
    - DHF.get_ovlp()
    - DHF.get_veff()
    - DHF.init_direct_scf()
    - DHF.init_guess_by_atom()
    - DHF.init_guess_by_chkfile()
    - DHF.init_guess_by_huckel()
    - DHF.init_guess_by_minao()
    - DHF.init_guess_by_mod_huckel()
    - DHF.make_rdm1()
    - DHF.mulliken_pop()
    - DHF.nuc_grad_method()
    - DHF.reset()
    - DHF.scf()
    - DHF.sfx2c1e()
    - DHF.ssss_approx
    - DHF.stability()
    - DHF.to_dhf()
    - DHF.to_dks()
    - DHF.to_ghf()
    - DHF.to_gks()
    - DHF.to_gpu()
    - DHF.to_ks()
    - DHF.to_rhf()
    - DHF.to_rks()
    - DHF.to_uhf()
    - DHF.to_uks()
    - DHF.with_breit
    - DHF.with_gaunt
    - DHF.with_ssss
    - DHF.x2c()
    - DHF.x2c1e()
  - HF1e
    - HF1e.scf()
  - RDHF
    - RDHF.TDA()
    - RDHF.TDHF()
    - RDHF.to_dks()
    - RDHF.x2c()
    - RDHF.x2c1e()
  - RHF
  - UDHF
  - UHF
  - analyze()
  - dip_moment()
  - energy_elec()
  - get_grad()
  - get_hcore()
  - get_init_guess()
  - get_jk()
  - get_jk_coulomb()
  - get_ovlp()
  - init_guess_by_1e()
  - init_guess_by_atom()
  - init_guess_by_chkfile()
  - init_guess_by_huckel()
  - init_guess_by_minao()
  - init_guess_by_mod_huckel()
  - kernel()
  - mulliken_pop()
  - time_reversal_matrix()
- pyscf.scf.diis module
  - ADIIS
    - ADIIS.update()
  - CDIIS
    - CDIIS.get_num_vec()
    - CDIIS.update()
  - DIIS
  - EDIIS
    - EDIIS.update()
  - SCFDIIS
  - SCF_DIIS
  - adiis_minimize()
  - ediis_minimize()
  - get_err_vec()
  - get_err_vec_orig()
  - get_err_vec_orth()
- pyscf.scf.dispersion module
  - check_disp()
  - get_dispersion()
  - parse_dft()
  - parse_disp()
- pyscf.scf.ghf module
  - GHF
  - HF1e
    - HF1e.scf()
  - analyze()
  - det_ovlp()
  - dip_moment()
  - get_jk()
  - get_occ()
  - guess_orbspin()
  - init_guess_by_chkfile()
  - mulliken_meta()
  - mulliken_pop()
  - spin_square()
- pyscf.scf.ghf_symm module
  - GHF
  - HF1e
    - HF1e.scf()
  - SymAdaptedGHF
  - analyze()
  - canonicalize()
  - get_orbsym()
- pyscf.scf.hf module
  - Kgwh()
  - RHF
    - RHF.CASCI()
    - RHF.CASSCF()
    - RHF.CISD()
    - RHF.DFMP2()
    - RHF.Gradients()
    - RHF.MP2()
    - RHF.TDA()
    - RHF.TDHF()
    - RHF.check_sanity()
    - RHF.convert_from_()
    - RHF.gen_response()
    - RHF.get_init_guess()
    - RHF.get_jk()
    - RHF.get_veff()
    - RHF.nuc_grad_method()
    - RHF.spin_square()
    - RHF.stability()
    - RHF.to_gpu()
    - RHF.to_ks()
  - SCF
    - SCF.CCSD()
    - SCF.DIIS
    - SCF.QCISD()
    - SCF.QMMM()
    - SCF.analyze()
    - SCF.apply()
    - SCF.as_scanner()
    - SCF.build()
    - SCF.callback
    - SCF.canonicalize()
    - SCF.check_convergence
    - SCF.check_sanity()
    - SCF.conv_check
    - SCF.conv_tol
    - SCF.conv_tol_cpscf
    - SCF.conv_tol_grad
    - SCF.convert_from_()
    - SCF.damp
    - SCF.density_fit()
    - SCF.diis
    - SCF.diis_damp
    - SCF.diis_file
    - SCF.diis_space
    - SCF.diis_space_rollback
    - SCF.diis_start_cycle
    - SCF.dip_moment()
    - SCF.direct_scf
    - SCF.direct_scf_tol
    - SCF.disp
    - SCF.do_disp()
    - SCF.dump_chk()
    - SCF.dump_flags()
    - SCF.dump_scf_summary()
    - SCF.eig()
    - SCF.energy_elec()
    - SCF.energy_nuc()
    - SCF.energy_tot()
    - SCF.from_chk()
    - SCF.get_dispersion()
    - SCF.get_fock()
    - SCF.get_grad()
    - SCF.get_hcore()
    - SCF.get_init_guess()
    - SCF.get_j()
    - SCF.get_jk()
    - SCF.get_k()
    - SCF.get_occ()
    - SCF.get_ovlp()
    - SCF.get_veff()
    - SCF.init_direct_scf()
    - SCF.init_guess
    - SCF.init_guess_by_1e()
    - SCF.init_guess_by_atom()
    - SCF.init_guess_by_chkfile()
    - SCF.init_guess_by_huckel()
    - SCF.init_guess_by_minao()
    - SCF.init_guess_by_mod_huckel()
    - SCF.istype()
    - SCF.kernel()
    - SCF.level_shift
    - SCF.make_rdm1()
    - SCF.make_rdm2()
    - SCF.max_cycle
    - SCF.mulliken_meta()
    - SCF.mulliken_pop()
    - SCF.mulliken_pop_meta_lowdin_ao()
    - SCF.newton()
    - SCF.nuc_grad_method()
    - SCF.opt
    - SCF.pop()
    - SCF.remove_soscf()
    - SCF.reset()
    - SCF.scf()
    - SCF.sfx2c1e()
    - SCF.stability()
    - SCF.to_ghf()
    - SCF.to_gks()
    - SCF.to_gpu()
    - SCF.to_ks()
    - SCF.to_rhf()
    - SCF.to_rks()
    - SCF.to_uhf()
    - SCF.to_uks()
    - SCF.update()
    - SCF.update_()
    - SCF.update_from_chk()
    - SCF.update_from_chk_()
    - SCF.x2c()
    - SCF.x2c1e()
  - SCF_Scanner
  - analyze()
  - as_scanner()
  - canonicalize()
  - damping()
  - dip_moment()
  - dot_eri_dm()
  - dump_scf_summary()
  - eig()
  - energy_elec()
  - energy_tot()
  - get_fock()
  - get_grad()
  - get_hcore()
  - get_init_guess()
  - get_jk()
  - get_occ()
  - get_ovlp()
  - get_veff()
  - init_guess_by_1e()
  - init_guess_by_atom()
  - init_guess_by_chkfile()
  - init_guess_by_huckel()
  - init_guess_by_minao()
  - init_guess_by_mod_huckel()
  - kernel()
  - level_shift()
  - make_rdm1()
  - make_rdm2()
  - mulliken_meta()
  - mulliken_pop()
  - mulliken_pop_meta_lowdin_ao()
  - pack_uniq_var()
  - uniq_var_indices()
  - unpack_uniq_var()
- pyscf.scf.hf_symm module
  - HF1e
    - HF1e.scf()
  - RHF
  - ROHF
  - SymAdaptedRHF
  - SymAdaptedROHF
  - analyze()
  - canonicalize()
  - check_irrep_nelec()
  - eig()
  - get_irrep_nelec()
  - get_orbsym()
  - get_wfnsym()
  - map_degeneracy()
  - so2ao_mo_coeff()
- pyscf.scf.jk module
  - get_jk()
  - jk_build()
- pyscf.scf.rohf module
  - HF1e
    - HF1e.scf()
  - ROHF
  - analyze()
  - canonicalize()
  - energy_elec()
  - get_fock()
  - get_grad()
  - get_occ()
  - get_roothaan_fock()
  - init_guess_by_atom()
  - init_guess_by_chkfile()
  - init_guess_by_minao()
  - make_rdm1()
- pyscf.scf.stability module
  - dhf_stability()
  - ghf_stability()
  - rhf_external()
  - rhf_internal()
  - rhf_stability()
  - rohf_external()
  - rohf_internal()
  - rohf_stability()
  - uhf_external()
  - uhf_internal()
  - uhf_stability()
- pyscf.scf.stability_slow module
  - rhf_external()
  - rhf_internal()
  - rhf_stability()
  - uhf_external()
  - uhf_internal()
  - uhf_stability()
- pyscf.scf.ucphf module
  - kernel()
  - solve()
  - solve_nos1()
  - solve_withs1()
- pyscf.scf.uhf module
  - HF1e
    - HF1e.scf()
    - HF1e.spin_square()
  - UHF
    - UHF.CASCI
    - UHF.CASSCF
    - UHF.CISD()
    - UHF.DFMP2
    - UHF.Gradients()
    - UHF.MP2()
    - UHF.TDA()
    - UHF.TDHF()
    - UHF.analyze()
    - UHF.canonicalize()
    - UHF.convert_from_()
    - UHF.det_ovlp()
    - UHF.dump_flags()
    - UHF.eig()
    - UHF.energy_elec()
    - UHF.gen_response()
    - UHF.get_fock()
    - UHF.get_grad()
    - UHF.get_init_guess()
    - UHF.get_jk()
    - UHF.get_occ()
    - UHF.get_veff()
    - UHF.init_guess_breaksym
    - UHF.init_guess_by_1e()
    - UHF.init_guess_by_atom()
    - UHF.init_guess_by_chkfile()
    - UHF.init_guess_by_huckel()
    - UHF.init_guess_by_minao()
    - UHF.init_guess_by_mod_huckel()
    - UHF.make_asym_dm()
    - UHF.make_rdm1()
    - UHF.make_rdm2()
    - UHF.mulliken_meta()
    - UHF.mulliken_meta_spin()
    - UHF.mulliken_pop()
    - UHF.mulliken_spin_pop()
    - UHF.nelec
    - UHF.nelectron_alpha
    - UHF.nuc_grad_method()
    - UHF.spin_square()
    - UHF.stability()
    - UHF.to_gpu()
    - UHF.to_ks()
  - analyze()
  - canonicalize()
  - det_ovlp()
  - energy_elec()
  - get_fock()
  - get_grad()
  - get_init_guess()
  - get_occ()
  - get_veff()
  - init_guess_by_1e()
  - init_guess_by_atom()
  - init_guess_by_chkfile()
  - init_guess_by_huckel()
  - init_guess_by_minao()
  - init_guess_by_mod_huckel()
  - make_asym_dm()
  - make_rdm1()
  - make_rdm2()
  - mulliken_meta()
  - mulliken_meta_spin()
  - mulliken_pop()
  - mulliken_pop_meta_lowdin_ao()
  - mulliken_spin_pop()
  - mulliken_spin_pop_meta_lowdin_ao()
  - spin_square()
- pyscf.scf.uhf_symm module
  - HF1e
    - HF1e.scf()
  - SymAdaptedUHF
  - UHF
  - analyze()
  - canonicalize()
  - get_irrep_nelec()
  - get_orbsym()
  - get_wfnsym()
- Module contents
  - Hartree-Fock
  - DHF()
  - DKS()
  - GHF()
  - GKS()
  - HF()
  - KS()
  - RHF()
  - RKS()
  - ROHF()
  - ROKS()
  - UHF()
  - UKS()
  - X2C()
  - X2C_HF()
  - density_fit()
  - newton()
  - sfx2c()
  - sfx2c1e()
pyscf.sgx package
- Submodules
- pyscf.sgx.sgx module
  - SGX
  - sgx_fit()
- pyscf.sgx.sgx_jk module
- Module contents
pyscf.solvent package
- Subpackages
  - pyscf.solvent.grad package
  - pyscf.solvent.hessian package
- Submodules
- pyscf.solvent.ddcosmo module
- pyscf.solvent.ddpcm module
- pyscf.solvent.pcm module
- pyscf.solvent.pol_embed module
- pyscf.solvent.smd module
- pyscf.solvent.smd_experiment module
- Module contents
  - DDCOSMO()
  - DDPCM()
  - PCM()
  - PE()
  - SMD()
  - ddCOSMO()
  - ddPCM()
pyscf.soscf package
- Submodules
- pyscf.soscf.ciah module
- pyscf.soscf.newton_ah module
- Module contents
pyscf.symm package
- Submodules
- pyscf.symm.Dmatrix module
- pyscf.symm.addons module
- pyscf.symm.basis module
- pyscf.symm.cg module
  - cg_spin()
- pyscf.symm.geom module
- pyscf.symm.msym module
- pyscf.symm.param module
  - SPHERIC_GTO_PARITY_ODD
- pyscf.symm.sph module
- Module contents
pyscf.tddft package
- Module contents
pyscf.tdscf package
- Submodules
- pyscf.tdscf.common_slow module
- pyscf.tdscf.dhf module
- pyscf.tdscf.dks module
  - RPA
  - TDA
  - TDDFT
  - TDDKS
- pyscf.tdscf.ghf module
- pyscf.tdscf.gks module
- pyscf.tdscf.proxy module
- pyscf.tdscf.rhf module
- pyscf.tdscf.rhf_slow module
- pyscf.tdscf.rks module
- pyscf.tdscf.uhf module
- pyscf.tdscf.uks module
- Module contents
  - RPA()
  - TD()
  - TDA()
  - TDDFT()
  - TDHF()
  - dRPA()
  - dTDA()
pyscf.tools package
- Submodules
- pyscf.tools.c60struct module
- pyscf.tools.chgcar module
- pyscf.tools.chkfile_util module
- pyscf.tools.cubegen module
- pyscf.tools.dump_mat module
- pyscf.tools.fcidump module
- pyscf.tools.mo_mapping module
- pyscf.tools.molden module
- pyscf.tools.ring module
  - make()
- pyscf.tools.wfn_format module
  - write_ci()
  - write_mo()
- Module contents
pyscf.x2c package
- Submodules
- pyscf.x2c.dft module
- pyscf.x2c.newton_ah module
- pyscf.x2c.sfx2c1e module
- pyscf.x2c.sfx2c1e_grad module
  - gen_sf_hfw()
  - hcore_grad_generator()
- pyscf.x2c.sfx2c1e_hess module
  - gen_sf_hfw()
  - hcore_hess_generator()
- pyscf.x2c.stability module
  - x2chf_stability()
- pyscf.x2c.tdscf module
- pyscf.x2c.x2c module
- Module contents

Submodules#

pyscf.post_scf module#

Module contents#

PySCF Python-based simulations of chemistry framework#

How to use#

There are two ways to access the documentation: the docstrings come with the code, and an online program reference, available from http://www.pyscf.org

We recommend the enhanced Python interpreter IPython and the web-based Python IDE Ipython notebook to try out the package:

>>> import pyscf
>>> mol = pyscf.M(atom='H 0 0 0; H 0 0 1.2', basis='cc-pvdz')
>>> mol.RHF().run()
converged SCF energy = -1.06111199785749
-1.06111199786

pyscf.M(**kwargs)[source]#: Main driver to create Molecule object (mol) or Material crystal object (cell)