pyscf package¶
Subpackages¶
- pyscf.adc package
- Submodules
- pyscf.adc.dfadc module
- pyscf.adc.radc module
RADC
RADC.analyze()
RADC.async_io
RADC.blkmin
RADC.compute_amplitudes()
RADC.compute_dyson_mo()
RADC.compute_energy()
RADC.density_fit()
RADC.dump_flags()
RADC.dump_flags_gs()
RADC.ea_adc()
RADC.incore_complete
RADC.ip_adc()
RADC.ip_cvs_adc()
RADC.kernel()
RADC.kernel_gs()
RADC.make_rdm1()
RADC.memorymin
RADC.transform_integrals()
kernel()
- pyscf.adc.radc_amplitudes module
- pyscf.adc.radc_ao2mo module
- pyscf.adc.radc_ea module
- pyscf.adc.radc_ip module
RADCIP
RADCIP.analyze()
RADCIP.analyze_eigenvector()
RADCIP.analyze_spec_factor()
RADCIP.compute_dyson_mo()
RADCIP.gen_matvec()
RADCIP.get_diag()
RADCIP.get_imds()
RADCIP.get_init_guess()
RADCIP.get_properties()
RADCIP.get_trans_moments()
RADCIP.kernel()
RADCIP.make_rdm1()
RADCIP.matvec()
RADCIP.renormalize_eigenvectors()
analyze()
analyze_eigenvector()
analyze_spec_factor()
compute_dyson_mo()
get_diag()
get_imds()
get_properties()
get_trans_moments()
get_trans_moments_orbital()
make_rdm1()
make_rdm1_eigenvectors()
matvec()
renormalize_eigenvectors()
- pyscf.adc.radc_ip_cvs module
RADCIPCVS
RADCIPCVS.analyze()
RADCIPCVS.analyze_spec_factor()
RADCIPCVS.compute_dyson_mo()
RADCIPCVS.gen_matvec()
RADCIPCVS.get_diag()
RADCIPCVS.get_imds()
RADCIPCVS.get_init_guess()
RADCIPCVS.get_properties()
RADCIPCVS.get_trans_moments()
RADCIPCVS.kernel()
RADCIPCVS.matvec()
RADCIPCVS.renormalize_eigenvectors()
analyze()
analyze_spec_factor()
compute_dyson_mo()
get_diag()
get_imds()
get_properties()
get_trans_moments()
get_trans_moments_orbital()
matvec()
renormalize_eigenvectors()
- pyscf.adc.uadc module
- 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
AuxiliarySpace
AuxiliarySpace.compress()
AuxiliarySpace.copy()
AuxiliarySpace.dot()
AuxiliarySpace.eig()
AuxiliarySpace.get_array()
AuxiliarySpace.get_occupied()
AuxiliarySpace.get_virtual()
AuxiliarySpace.load()
AuxiliarySpace.moment()
AuxiliarySpace.naux
AuxiliarySpace.nphys
AuxiliarySpace.real_freq_spectrum()
AuxiliarySpace.remove_uncoupled()
AuxiliarySpace.save()
AuxiliarySpace.sort()
GreensFunction
SelfEnergy
combine()
compress_via_gf()
compress_via_se()
davidson()
- pyscf.agf2.chempot module
- pyscf.agf2.chkfile module
- pyscf.agf2.dfragf2 module
- pyscf.agf2.dfuagf2 module
- pyscf.agf2.mpi_helper module
- pyscf.agf2.ragf2 module
RAGF2
RAGF2.ao2mo()
RAGF2.async_io
RAGF2.build_gf()
RAGF2.build_se()
RAGF2.build_se_part()
RAGF2.density_fit()
RAGF2.dump_chk()
RAGF2.dump_flags()
RAGF2.e_corr
RAGF2.e_tot
RAGF2.eaagf2()
RAGF2.energy_1body()
RAGF2.energy_2body()
RAGF2.energy_mp2()
RAGF2.energy_nuc()
RAGF2.fock_loop()
RAGF2.get_ea()
RAGF2.get_fock()
RAGF2.get_ip()
RAGF2.get_jk()
RAGF2.incore_complete
RAGF2.init_gf()
RAGF2.ipagf2()
RAGF2.kernel()
RAGF2.make_rdm1()
RAGF2.nmo
RAGF2.nocc
RAGF2.qmo_coeff
RAGF2.qmo_energy
RAGF2.qmo_occ
RAGF2.reset()
RAGF2.run_diis()
RAGF2.update()
RAGF2.update_from_chk()
RAGF2.update_from_chk_()
build_se_part()
energy_1body()
energy_2body()
energy_mp2()
fock_loop()
get_fock()
get_frozen_mask()
get_jk()
kernel()
- pyscf.agf2.ragf2_slow module
- pyscf.agf2.uagf2 module
UAGF2
UAGF2.ao2mo()
UAGF2.build_gf()
UAGF2.build_se()
UAGF2.build_se_part()
UAGF2.density_fit()
UAGF2.eaagf2()
UAGF2.energy_1body()
UAGF2.energy_2body()
UAGF2.energy_mp2()
UAGF2.fock_loop()
UAGF2.get_ea()
UAGF2.get_fock()
UAGF2.get_ip()
UAGF2.init_gf()
UAGF2.ipagf2()
UAGF2.make_rdm1()
UAGF2.nmo
UAGF2.nocc
UAGF2.qmo_coeff
UAGF2.qmo_energy
UAGF2.qmo_occ
UAGF2.run_diis()
build_se_part()
energy_1body()
energy_2body()
energy_mp2()
fock_loop()
get_fock()
get_frozen_mask()
- pyscf.agf2.uagf2_slow module
- Module contents
- pyscf.ao2mo package
- pyscf.cc package
- Submodules
- pyscf.cc.addons module
- pyscf.cc.bccd module
- pyscf.cc.ccd module
- pyscf.cc.ccsd module
CC
CCSD
CCSD.EOMEA()
CCSD.EOMEA_Ta()
CCSD.EOMEE()
CCSD.EOMEESinglet()
CCSD.EOMEESpinFlip()
CCSD.EOMEETriplet()
CCSD.EOMIP()
CCSD.EOMIP_Ta()
CCSD.amplitudes_to_vector()
CCSD.ao2mo()
CCSD.as_scanner()
CCSD.async_io
CCSD.cc2
CCSD.ccsd()
CCSD.ccsd_t()
CCSD.conv_tol
CCSD.conv_tol_normt
CCSD.density_fit()
CCSD.diis
CCSD.diis_file
CCSD.diis_space
CCSD.diis_start_cycle
CCSD.diis_start_energy_diff
CCSD.direct
CCSD.dump_chk()
CCSD.dump_flags()
CCSD.e_tot
CCSD.eaccsd()
CCSD.ecc
CCSD.eeccsd()
CCSD.energy()
CCSD.eomea_method()
CCSD.eomee_ccsd_singlet()
CCSD.eomee_ccsd_triplet()
CCSD.eomee_method()
CCSD.eomip_method()
CCSD.eomsf_ccsd()
CCSD.get_d1_diagnostic()
CCSD.get_d2_diagnostic()
CCSD.get_e_hf()
CCSD.get_frozen_mask()
CCSD.get_init_guess()
CCSD.get_nmo()
CCSD.get_nocc()
CCSD.get_t1_diagnostic()
CCSD.incore_complete
CCSD.init_amps()
CCSD.ipccsd()
CCSD.iterative_damping
CCSD.kernel()
CCSD.make_rdm1()
CCSD.make_rdm2()
CCSD.max_cycle
CCSD.nmo
CCSD.nocc
CCSD.nuc_grad_method()
CCSD.reset()
CCSD.restore_from_diis_()
CCSD.run_diis()
CCSD.set_frozen()
CCSD.solve_lambda()
CCSD.update_amps()
CCSD.vector_size()
CCSD.vector_to_amplitudes()
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
- pyscf.cc.ccsd_rdm module
- pyscf.cc.ccsd_rdm_slow module
- pyscf.cc.ccsd_t module
- pyscf.cc.ccsd_t_lambda_slow module
- pyscf.cc.ccsd_t_rdm_slow module
- pyscf.cc.ccsd_t_slow module
- pyscf.cc.dfccsd module
- pyscf.cc.eom_gccsd module
EOMEA
EOMEA_Ta
EOMEE
EOMIP
EOMIP_Ta
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
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
EOMEE
EOMEESinglet
EOMEESpinFlip
EOMEETriplet
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
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
EOMEE
EOMEESpinFlip
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
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
GCCSD.EOMEA()
GCCSD.EOMEA_Ta()
GCCSD.EOMEE()
GCCSD.EOMIP()
GCCSD.EOMIP_Ta()
GCCSD.amplitudes_from_ccsd()
GCCSD.amplitudes_from_rccsd()
GCCSD.amplitudes_to_vector()
GCCSD.ao2mo()
GCCSD.ccsd()
GCCSD.ccsd_t()
GCCSD.conv_tol
GCCSD.conv_tol_normt
GCCSD.density_fit()
GCCSD.eaccsd()
GCCSD.eeccsd()
GCCSD.energy()
GCCSD.eomea_method()
GCCSD.eomee_method()
GCCSD.eomip_method()
GCCSD.get_d1_diagnostic()
GCCSD.get_d2_diagnostic()
GCCSD.get_t1_diagnostic()
GCCSD.init_amps()
GCCSD.ipccsd()
GCCSD.kernel()
GCCSD.make_rdm1()
GCCSD.make_rdm2()
GCCSD.nuc_grad_method()
GCCSD.solve_lambda()
GCCSD.spatial2spin()
GCCSD.spin2spatial()
GCCSD.update_amps()
GCCSD.vector_size()
GCCSD.vector_to_amplitudes()
amplitudes_from_rccsd()
energy()
update_amps()
- pyscf.cc.gccsd_lambda module
- pyscf.cc.gccsd_rdm module
- pyscf.cc.gccsd_t module
- pyscf.cc.gccsd_t_lambda module
- pyscf.cc.gccsd_t_rdm module
- pyscf.cc.gccsd_t_slow module
- pyscf.cc.gintermediates module
- pyscf.cc.momgfccsd module
MomGFCCSD
MomGFCCSD.build_bra_hole()
MomGFCCSD.build_bra_part()
MomGFCCSD.build_hole_moments()
MomGFCCSD.build_part_moments()
MomGFCCSD.contract_ket_hole()
MomGFCCSD.contract_ket_part()
MomGFCCSD.dump_chk()
MomGFCCSD.dump_flags()
MomGFCCSD.eagfccsd()
MomGFCCSD.eomea_method
MomGFCCSD.eomip_method
MomGFCCSD.ipgfccsd()
MomGFCCSD.kernel()
MomGFCCSD.make_imds()
MomGFCCSD.make_rdm1()
MomGFCCSD.nmo
MomGFCCSD.nocc
MomGFCCSD.reset()
MomGFCCSD.update()
MomGFCCSD.update_from_chk()
MomGFCCSD.update_from_chk_()
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
- pyscf.cc.qcisd_slow module
- pyscf.cc.qcisd_t module
- pyscf.cc.qcisd_t_slow module
- pyscf.cc.rccsd module
- pyscf.cc.rccsd_lambda module
- pyscf.cc.rccsd_slow module
RCCSD
RCCSD.amplitudes_to_vector_ea()
RCCSD.amplitudes_to_vector_ee()
RCCSD.amplitudes_to_vector_ip()
RCCSD.ao2mo()
RCCSD.ccsd()
RCCSD.dump_flags()
RCCSD.eaccsd()
RCCSD.eaccsd_diag()
RCCSD.eaccsd_matvec()
RCCSD.eaccsd_star_contract()
RCCSD.eeccsd()
RCCSD.eeccsd_diag()
RCCSD.eeccsd_matvec()
RCCSD.energy()
RCCSD.init_amps()
RCCSD.ipccsd()
RCCSD.ipccsd_diag()
RCCSD.ipccsd_matvec()
RCCSD.ipccsd_star_contract()
RCCSD.kernel()
RCCSD.leaccsd_matvec()
RCCSD.lipccsd_matvec()
RCCSD.nea()
RCCSD.nee()
RCCSD.nip()
RCCSD.update_amps()
RCCSD.vector_to_amplitudes_ea()
RCCSD.vector_to_amplitudes_ee()
RCCSD.vector_to_amplitudes_ip()
energy()
update_amps()
- pyscf.cc.rintermediates module
- pyscf.cc.uccsd module
CCSD
UCCSD
UCCSD.EOMEA()
UCCSD.EOMEE()
UCCSD.EOMEESpinFlip()
UCCSD.EOMEESpinKeep()
UCCSD.EOMIP()
UCCSD.amplitudes_from_rccsd()
UCCSD.amplitudes_to_vector()
UCCSD.ao2mo()
UCCSD.ccsd()
UCCSD.ccsd_t()
UCCSD.conv_tol
UCCSD.conv_tol_normt
UCCSD.density_fit()
UCCSD.eaccsd()
UCCSD.eeccsd()
UCCSD.energy()
UCCSD.eomea_method()
UCCSD.eomee_ccsd()
UCCSD.eomee_method()
UCCSD.eomip_method()
UCCSD.eomsf_ccsd()
UCCSD.get_d1_diagnostic()
UCCSD.get_d2_diagnostic()
UCCSD.get_frozen_mask()
UCCSD.get_nmo()
UCCSD.get_nocc()
UCCSD.get_t1_diagnostic()
UCCSD.init_amps()
UCCSD.ipccsd()
UCCSD.kernel()
UCCSD.make_rdm1()
UCCSD.make_rdm2()
UCCSD.nuc_grad_method()
UCCSD.solve_lambda()
UCCSD.spin_square()
UCCSD.uccsd_t()
UCCSD.update_amps()
UCCSD.vector_size()
UCCSD.vector_to_amplitudes()
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
- pyscf.cc.uccsd_rdm module
- pyscf.cc.uccsd_slow module
UCCSD
UCCSD.amplitudes_from_rccsd()
UCCSD.amplitudes_to_vector_ea()
UCCSD.amplitudes_to_vector_ee()
UCCSD.amplitudes_to_vector_ip()
UCCSD.ao2mo()
UCCSD.ccsd()
UCCSD.eaccsd_diag()
UCCSD.eaccsd_matvec()
UCCSD.eeccsd_diag()
UCCSD.eeccsd_matvec()
UCCSD.energy()
UCCSD.get_frozen_mask()
UCCSD.get_nmo()
UCCSD.get_nocc()
UCCSD.init_amps()
UCCSD.ipccsd_diag()
UCCSD.ipccsd_matvec()
UCCSD.kernel()
UCCSD.nea()
UCCSD.nee()
UCCSD.nip()
UCCSD.nmo
UCCSD.nocc
UCCSD.update_amps()
UCCSD.vector_to_amplitudes_ea()
UCCSD.vector_to_amplitudes_ee()
UCCSD.vector_to_amplitudes_ip()
energy()
update_amps()
uspatial2spin()
- pyscf.cc.uccsd_t module
- pyscf.cc.uccsd_t_lambda module
- pyscf.cc.uccsd_t_rdm module
- pyscf.cc.uccsd_t_slow module
- pyscf.cc.uintermediates module
- pyscf.cc.uintermediates_slow module
- Module contents
- pyscf.ci package
- Submodules
- pyscf.ci.addons module
- pyscf.ci.cisd module
CISD
CISD.amplitudes_to_cisdvec()
CISD.ao2mo()
CISD.as_scanner()
CISD.async_io
CISD.cisd()
CISD.cisdvec_to_amplitudes()
CISD.contract()
CISD.conv_tol
CISD.density_fit()
CISD.direct
CISD.dump_chk()
CISD.dump_flags()
CISD.e_tot
CISD.from_fcivec()
CISD.get_e_hf()
CISD.get_frozen_mask()
CISD.get_init_guess()
CISD.get_nmo()
CISD.get_nocc()
CISD.kernel()
CISD.level_shift
CISD.lindep
CISD.make_diagonal()
CISD.make_rdm1()
CISD.make_rdm2()
CISD.max_cycle
CISD.max_space
CISD.nmo
CISD.nocc
CISD.nstates
CISD.nuc_grad_method()
CISD.reset()
CISD.to_fcivec()
CISD.trans_rdm1()
CISD.vector_size()
RCISD
amplitudes_to_cisdvec()
as_scanner()
cisdvec_to_amplitudes()
contract()
dot()
from_fcivec()
kernel()
make_diagonal()
make_rdm1()
make_rdm2()
overlap()
t1strs()
tn_addrs_signs()
to_fcivec()
trans_rdm1()
- pyscf.ci.gcisd module
CISD
GCISD
GCISD.amplitudes_to_cisdvec()
GCISD.ao2mo()
GCISD.cisdvec_to_amplitudes()
GCISD.contract()
GCISD.from_fcivec()
GCISD.from_rcisdvec()
GCISD.from_ucisdvec()
GCISD.get_init_guess()
GCISD.make_diagonal()
GCISD.make_rdm1()
GCISD.make_rdm2()
GCISD.spatial2spin()
GCISD.spin2spatial()
GCISD.to_fcivec()
GCISD.to_ucisdvec()
GCISD.trans_rdm1()
GCISD.vector_size()
amplitudes_to_cisdvec()
cisdvec_to_amplitudes()
contract()
from_fcivec()
from_rcisdvec()
from_ucisdvec()
make_diagonal()
make_rdm1()
make_rdm2()
to_fcivec()
to_ucisdvec()
trans_rdm1()
- pyscf.ci.ucisd module
CISD
UCISD
UCISD.amplitudes_to_cisdvec()
UCISD.ao2mo()
UCISD.cisdvec_to_amplitudes()
UCISD.contract()
UCISD.from_fcivec()
UCISD.get_frozen_mask()
UCISD.get_init_guess()
UCISD.get_nmo()
UCISD.get_nocc()
UCISD.make_diagonal()
UCISD.make_rdm1()
UCISD.make_rdm2()
UCISD.nuc_grad_method()
UCISD.to_fcivec()
UCISD.trans_rdm1()
UCISD.vector_size()
amplitudes_to_cisdvec()
cisdvec_to_amplitudes()
contract()
from_fcivec()
make_diagonal()
make_rdm1()
make_rdm2()
overlap()
to_fcivec()
trans_rdm1()
- Module contents
- pyscf.data package
- pyscf.df package
- pyscf.dft package
- Subpackages
- Submodules
- pyscf.dft.dks module
DKS
KohnShamDFT
KohnShamDFT.collinear
KohnShamDFT.dump_flags()
KohnShamDFT.energy_elec()
KohnShamDFT.get_veff()
KohnShamDFT.to_dhf()
KohnShamDFT.to_dks()
KohnShamDFT.to_ghf()
KohnShamDFT.to_gks()
KohnShamDFT.to_hf()
KohnShamDFT.to_ks()
KohnShamDFT.to_rhf()
KohnShamDFT.to_rks()
KohnShamDFT.to_uhf()
KohnShamDFT.to_uks()
RDKS
RKS
UDKS
UKS
energy_elec()
get_veff()
- pyscf.dft.gen_grid module
Grids
Grids.alignment
Grids.atomic_radii
Grids.becke_scheme()
Grids.build()
Grids.cutoff
Grids.dump_flags()
Grids.gen_atomic_grids()
Grids.gen_partition()
Grids.get_partition()
Grids.kernel()
Grids.level
Grids.make_mask()
Grids.prune()
Grids.prune_by_density_()
Grids.radi_method()
Grids.radii_adjust()
Grids.reset()
Grids.size
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
- pyscf.dft.gks_symm module
- pyscf.dft.libxc module
- pyscf.dft.numint module
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()
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
NumInt2C.block_loop()
NumInt2C.cache_xc_kernel()
NumInt2C.collinear
NumInt2C.collinear_samples
NumInt2C.collinear_thrd
NumInt2C.eval_ao()
NumInt2C.eval_rho()
NumInt2C.eval_rho1()
NumInt2C.eval_rho2()
NumInt2C.eval_xc_eff()
NumInt2C.get_fxc()
NumInt2C.get_rho()
NumInt2C.get_vxc()
NumInt2C.make_mask()
NumInt2C.mcfun_eval_xc_adapter()
NumInt2C.nr_fxc()
NumInt2C.nr_gks_fxc()
NumInt2C.nr_gks_vxc()
NumInt2C.nr_nlc_vxc()
NumInt2C.nr_vxc()
NumInt2C.spin_samples
eval_rho()
mcfun_eval_xc_adapter()
- pyscf.dft.r_numint module
RNumInt
RNumInt.block_loop()
RNumInt.cache_xc_kernel()
RNumInt.collinear
RNumInt.collinear_samples
RNumInt.collinear_thrd
RNumInt.eval_ao()
RNumInt.eval_rho()
RNumInt.eval_rho1()
RNumInt.eval_rho2()
RNumInt.eval_xc_eff()
RNumInt.get_fxc()
RNumInt.get_rho()
RNumInt.get_vxc()
RNumInt.mcfun_eval_xc_adapter()
RNumInt.r_fxc()
RNumInt.r_vxc()
RNumInt.spin_samples
cache_xc_kernel()
eval_ao()
eval_rho()
get_rho()
r_fxc()
r_vxc()
- pyscf.dft.radi module
- pyscf.dft.rks module
- pyscf.dft.rks_symm module
RKS
ROKS
SymAdaptedRKS
SymAdaptedRKS.CasidaTDDFT()
SymAdaptedRKS.Gradients()
SymAdaptedRKS.Hessian()
SymAdaptedRKS.TDA()
SymAdaptedRKS.TDDFT()
SymAdaptedRKS.TDDFTNoHybrid()
SymAdaptedRKS.TDHF
SymAdaptedRKS.dRPA()
SymAdaptedRKS.dTDA()
SymAdaptedRKS.dump_flags()
SymAdaptedRKS.energy_elec()
SymAdaptedRKS.get_veff()
SymAdaptedRKS.get_vsap()
SymAdaptedRKS.init_guess_by_vsap()
SymAdaptedRKS.nuc_grad_method()
SymAdaptedROKS
SymAdaptedROKS.Gradients()
SymAdaptedROKS.TDA
SymAdaptedROKS.TDDFT
SymAdaptedROKS.TDDFTNoHybrid
SymAdaptedROKS.TDHF
SymAdaptedROKS.dRPA
SymAdaptedROKS.dTDA
SymAdaptedROKS.dump_flags()
SymAdaptedROKS.energy_elec()
SymAdaptedROKS.get_veff()
SymAdaptedROKS.get_vsap()
SymAdaptedROKS.init_guess_by_vsap()
SymAdaptedROKS.nuc_grad_method()
- pyscf.dft.roks module
- pyscf.dft.sap module
- pyscf.dft.sap_data module
- pyscf.dft.uks module
- pyscf.dft.uks_symm module
SymAdaptedUKS
SymAdaptedUKS.CasidaTDDFT()
SymAdaptedUKS.Gradients()
SymAdaptedUKS.Hessian()
SymAdaptedUKS.TDA()
SymAdaptedUKS.TDDFT()
SymAdaptedUKS.TDDFTNoHybrid()
SymAdaptedUKS.TDHF
SymAdaptedUKS.dRPA()
SymAdaptedUKS.dTDA()
SymAdaptedUKS.dump_flags()
SymAdaptedUKS.energy_elec()
SymAdaptedUKS.get_veff()
SymAdaptedUKS.get_vsap()
SymAdaptedUKS.init_guess_by_vsap()
SymAdaptedUKS.nuc_grad_method()
UKS
- pyscf.dft.xc_deriv module
- pyscf.dft.xcfun module
- Module contents
- pyscf.eph package
- pyscf.fci package
- Submodules
- pyscf.fci.addons module
- pyscf.fci.cistring module
OIndexList
addr2str()
addr2str_o0()
addr2str_o1()
addrs2str()
cre_des_sign()
cre_sign()
des_sign()
gen_cre_str_index()
gen_cre_str_index_o0()
gen_cre_str_index_o1()
gen_des_str_index()
gen_des_str_index_o0()
gen_des_str_index_o1()
gen_linkstr_index()
gen_linkstr_index_o0()
gen_linkstr_index_o1()
gen_linkstr_index_trilidx()
gen_occslst()
gen_strings4orblist()
make_strings()
num_strings()
parity()
reform_linkstr_index()
str2addr()
strs2addr()
sub_addrs()
tn_strs()
- pyscf.fci.direct_ep module
- pyscf.fci.direct_nosym module
- pyscf.fci.direct_spin0 module
- pyscf.fci.direct_spin0_symm module
- 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
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
FCISolver.absorb_h1e()
FCISolver.contract_1e()
FCISolver.contract_2e()
FCISolver.get_init_guess()
FCISolver.guess_wfnsym()
FCISolver.kernel()
FCISolver.make_hdiag()
FCISolver.make_rdm1()
FCISolver.make_rdm12()
FCISolver.make_rdm12s()
FCISolver.make_rdm1s()
FCISolver.pspace()
FCISolver.trans_rdm1()
FCISolver.trans_rdm12()
FCISolver.trans_rdm12s()
FCISolver.trans_rdm1s()
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
- pyscf.fci.direct_uhf module
- pyscf.fci.fci_dhf_slow module
- pyscf.fci.fci_slow module
- pyscf.fci.rdm module
- 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
- pyscf.fci.selected_ci_spin0 module
- pyscf.fci.selected_ci_spin0_symm module
- pyscf.fci.selected_ci_symm module
- pyscf.fci.spin_op module
- Module contents
- pyscf.geomopt package
- pyscf.grad package
- Submodules
- pyscf.grad.casci module
- pyscf.grad.casscf module
- pyscf.grad.ccsd module
- pyscf.grad.ccsd_slow module
- pyscf.grad.ccsd_t module
- pyscf.grad.cisd module
- pyscf.grad.dhf module
- pyscf.grad.lagrange module
- pyscf.grad.mp2 module
- pyscf.grad.rhf module
Grad
Gradients
GradientsMixin
GradientsMixin.as_scanner()
GradientsMixin.dump_flags()
GradientsMixin.extra_force()
GradientsMixin.get_hcore()
GradientsMixin.get_j()
GradientsMixin.get_jk()
GradientsMixin.get_k()
GradientsMixin.get_ovlp()
GradientsMixin.get_veff()
GradientsMixin.grad()
GradientsMixin.grad_elec()
GradientsMixin.grad_nuc()
GradientsMixin.hcore_generator()
GradientsMixin.kernel()
GradientsMixin.make_rdm1e()
GradientsMixin.optimizer()
GradientsMixin.reset()
GradientsMixin.symmetrize()
as_scanner()
get_hcore()
get_jk()
get_ovlp()
get_veff()
grad_elec()
grad_nuc()
hcore_generator()
make_rdm1e()
symmetrize()
- pyscf.grad.rks module
- pyscf.grad.rohf module
- pyscf.grad.roks module
- pyscf.grad.sacasscf module
Gradients
Gradients.as_scanner()
Gradients.debug_lagrange()
Gradients.get_Aop_Adiag()
Gradients.get_LdotJnuc()
Gradients.get_ham_response()
Gradients.get_lagrange_callback()
Gradients.get_lagrange_precond()
Gradients.get_wfn_response()
Gradients.kernel()
Gradients.make_fcasscf()
Gradients.make_fcasscf_sa()
Gradients.pack_uniq_var()
Gradients.project_Aop()
Gradients.unpack_uniq_var()
Lci_dot_dgci_dx()
Lorb_dot_dgorb_dx()
SACASLagPrec
as_scanner()
- pyscf.grad.tdrhf module
- pyscf.grad.tdrks module
- pyscf.grad.tduhf module
- pyscf.grad.tduks module
- pyscf.grad.uccsd module
- pyscf.grad.uccsd_t module
- pyscf.grad.ucisd module
- pyscf.grad.uhf module
- pyscf.grad.uks module
- pyscf.grad.ump2 module
- Module contents
- pyscf.gto package
- Subpackages
- pyscf.gto.basis package
- Submodules
- pyscf.gto.basis.bse module
- pyscf.gto.basis.dyall_dz module
- pyscf.gto.basis.dyall_qz module
- pyscf.gto.basis.dyall_tz module
- pyscf.gto.basis.dzp_dunning module
- pyscf.gto.basis.faegre_dz module
- pyscf.gto.basis.iglo3 module
- pyscf.gto.basis.minao module
- pyscf.gto.basis.parse_bfd_pp module
- pyscf.gto.basis.parse_gaussian module
- pyscf.gto.basis.parse_molpro module
- pyscf.gto.basis.parse_nwchem module
- Module contents
- pyscf.gto.basis package
- Submodules
- pyscf.gto.cmd_args module
- pyscf.gto.ecp module
- pyscf.gto.eval_gto module
- pyscf.gto.ft_ao module
- pyscf.gto.mole module
M()
Mole
Mole.ao2mo()
Mole.ao_labels()
Mole.ao_loc
Mole.ao_loc_2c()
Mole.ao_loc_nr()
Mole.ao_rotation_matrix()
Mole.aoslice_2c_by_atom()
Mole.aoslice_by_atom()
Mole.aoslice_nr_by_atom()
Mole.apply()
Mole.atom_charge()
Mole.atom_charges()
Mole.atom_coord()
Mole.atom_coords()
Mole.atom_mass_list()
Mole.atom_nelec_core()
Mole.atom_nshells()
Mole.atom_pure_symbol()
Mole.atom_shell_ids()
Mole.atom_symbol()
Mole.bas_angular()
Mole.bas_atom()
Mole.bas_coord()
Mole.bas_ctr_coeff()
Mole.bas_exp()
Mole.bas_exps()
Mole.bas_kappa()
Mole.bas_len_cart()
Mole.bas_len_spinor()
Mole.bas_nctr()
Mole.bas_nprim()
Mole.build()
Mole.cart
Mole.cart2sph_coeff()
Mole.cart_labels()
Mole.condense_to_shell()
Mole.copy()
Mole.decontract_basis()
Mole.dump_input()
Mole.dumps()
Mole.elements
Mole.energy_nuc()
Mole.etbs()
Mole.eval_ao()
Mole.eval_gto()
Mole.expand_etb()
Mole.expand_etbs()
Mole.format_atom()
Mole.format_basis()
Mole.format_ecp()
Mole.fromfile()
Mole.fromstring()
Mole.get_ao_indices()
Mole.get_enuc()
Mole.get_overlap_cond()
Mole.gto_norm()
Mole.has_ecp()
Mole.has_ecp_soc()
Mole.incore_anyway
Mole.inertia_moment()
Mole.intor()
Mole.intor_asymmetric()
Mole.intor_by_shell()
Mole.intor_symmetric()
Mole.kernel()
Mole.loads()
Mole.loads_()
Mole.make_atm_env()
Mole.make_bas_env()
Mole.make_ecp_env()
Mole.make_env()
Mole.ms
Mole.multiplicity
Mole.nao
Mole.nao_2c()
Mole.nao_2c_range()
Mole.nao_cart()
Mole.nao_nr()
Mole.nao_nr_range()
Mole.natm
Mole.nbas
Mole.nelec
Mole.nelectron
Mole.npgto_nr()
Mole.offset_2c_by_atom()
Mole.offset_ao_by_atom()
Mole.offset_nr_by_atom()
Mole.omega
Mole.pack()
Mole.search_ao_label()
Mole.search_ao_nr()
Mole.search_ao_r()
Mole.search_shell_id()
Mole.set_common_orig()
Mole.set_common_orig_()
Mole.set_common_origin()
Mole.set_common_origin_()
Mole.set_f12_zeta()
Mole.set_geom_()
Mole.set_nuc_mod()
Mole.set_nuc_mod_()
Mole.set_range_coulomb()
Mole.set_range_coulomb_()
Mole.set_rinv_orig()
Mole.set_rinv_orig_()
Mole.set_rinv_origin()
Mole.set_rinv_origin_()
Mole.set_rinv_zeta()
Mole.set_rinv_zeta_()
Mole.sph2spinor_coeff()
Mole.sph_labels()
Mole.spheric_labels()
Mole.spinor_labels()
Mole.time_reversal_map()
Mole.tmap()
Mole.to_uncontracted_cartesian_basis()
Mole.tofile()
Mole.tostring()
Mole.tot_electrons()
Mole.unit
Mole.unpack()
Mole.unpack_()
Mole.update()
Mole.update_from_chk()
Mole.verbose
Mole.with_common_orig()
Mole.with_common_origin()
Mole.with_integral_screen()
Mole.with_long_range_coulomb()
Mole.with_range_coulomb()
Mole.with_rinv_as_nucleus()
Mole.with_rinv_at_nucleus()
Mole.with_rinv_orig()
Mole.with_rinv_origin()
Mole.with_rinv_zeta()
Mole.with_short_range_coulomb()
ao_labels()
ao_loc_2c()
ao_loc_nr()
ao_rotation_matrix()
aoslice_by_atom()
atom_mass_list()
atom_types()
cart2j_kappa()
cart2j_l()
cart2sph()
cart2spinor_kappa()
cart2spinor_l()
cart2zmat()
cart_labels()
chiral_mol()
classical_coulomb_energy()
conc_env()
conc_mol()
condense_to_shell()
copy()
decontract_basis()
dumps()
dyall_nuc_mod()
energy_nuc()
etbs()
expand_etb()
expand_etbs()
fakemol_for_charges()
filatov_nuc_mod()
format_atom()
format_basis()
format_ecp()
from_zmatrix()
fromfile()
fromstring()
gaussian_int()
get_overlap_cond()
gto_norm()
inertia_moment()
inter_distance()
intor_cross()
is_au()
is_same_mol()
len_cart()
len_spinor()
loads()
make_atm_env()
make_bas_env()
make_ecp_env()
make_env()
nao_2c()
nao_2c_range()
nao_cart()
nao_nr()
nao_nr_range()
npgto_nr()
offset_2c_by_atom()
offset_nr_by_atom()
pack()
same_basis_set()
same_mol()
search_ao_label()
search_ao_nr()
search_ao_r()
search_shell_id()
sph2spinor_kappa()
sph2spinor_l()
sph_labels()
spheric_labels()
spherical_labels()
spinor_labels()
time_reversal_map()
to_uncontracted_cartesian_basis()
tofile()
tostring()
tot_electrons()
uncontract()
uncontracted_basis()
unpack()
zmat()
zmat2cart()
- pyscf.gto.moleintor module
- pyscf.gto.pp_int module
- Module contents
- Subpackages
- pyscf.gw package
- pyscf.hessian package
- pyscf.lib package
- Submodules
- pyscf.lib.chkfile module
- pyscf.lib.diis module
- pyscf.lib.exceptions module
- 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.libxc_itrf module
- pyscf.lib.libxcfun_itrf module
- pyscf.lib.linalg_helper module
- pyscf.lib.logger module
- pyscf.lib.misc module
GradScanner
H5TmpFile
ProcessRuntimeError
ProcessWithReturnValue
SinglePointScanner
StreamObject
ThreadRuntimeError
ThreadWithReturnValue
ThreadWithTraceBack
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_int_p
c_null_ptr
call_in_background
capture_stdout
check_sanity()
class_as_method()
ctypes_stdout
current_memory()
f_double_arr()
f_int_arr()
find_if()
finger()
fingerprint()
flatten()
fp()
git_info()
index_tril_to_pair()
invalid_method()
isinteger()
isintsequence()
issequence()
izip()
light_speed
load_library()
map_with_prefetch()
member()
module_method()
ndpointer()
num_threads()
omnimethod
overwrite_mro()
prange()
prange_split()
prange_tril()
quite_run
remove_dup()
remove_if()
repo_info()
square_mat_in_trilu_indices()
temporary_env
tril_product()
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()
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
- pyscf.lib.scipy_helper module
- Module contents
- pyscf.lo package
- pyscf.mcscf package
- Submodules
- pyscf.mcscf.PiOS module
- pyscf.mcscf.addons module
StateAverageFCISolver
StateAverageMCSCFSolver
StateAverageMixFCISolver
StateAverageMixFCISolver_solver_args
StateAverageMixFCISolver_state_args
StateSpecificFCISolver
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
- pyscf.mcscf.avas module
- pyscf.mcscf.casci module
CASCI
CASCI.Gradients()
CASCI.analyze()
CASCI.ao2mo()
CASCI.as_scanner()
CASCI.canonicalization
CASCI.canonicalize()
CASCI.canonicalize_()
CASCI.cas_natorb()
CASCI.cas_natorb_()
CASCI.casci()
CASCI.check_sanity()
CASCI.density_fit()
CASCI.dump_flags()
CASCI.energy_nuc()
CASCI.fix_spin()
CASCI.fix_spin_()
CASCI.get_fock()
CASCI.get_h1cas()
CASCI.get_h1eff()
CASCI.get_h2cas()
CASCI.get_h2eff()
CASCI.get_hcore()
CASCI.get_jk()
CASCI.get_veff()
CASCI.h1e_for_cas()
CASCI.kernel()
CASCI.make_rdm1()
CASCI.make_rdm1s()
CASCI.natorb
CASCI.ncore
CASCI.nuc_grad_method()
CASCI.reset()
CASCI.sfx2c1e()
CASCI.sort_mo()
CASCI.sorting_mo_energy
CASCI.state_average()
CASCI.state_average_()
CASCI.state_specific_()
CASCI.x2c()
CASCI.x2c1e()
analyze()
as_scanner()
canonicalize()
cas_natorb()
get_fock()
h1e_for_cas()
kernel()
- pyscf.mcscf.casci_symm module
- pyscf.mcscf.chkfile module
- pyscf.mcscf.df module
- pyscf.mcscf.dmet_cas module
- pyscf.mcscf.mc1step module
CASSCF
CASSCF.Gradients()
CASSCF.ah_conv_tol
CASSCF.ah_grad_trust_region
CASSCF.ah_level_shift
CASSCF.ah_lindep
CASSCF.ah_max_cycle
CASSCF.ah_scheduler()
CASSCF.ah_start_cycle
CASSCF.ah_start_tol
CASSCF.ao2mo()
CASSCF.ao2mo_level
CASSCF.approx_hessian()
CASSCF.as_scanner()
CASSCF.canonicalization
CASSCF.casci()
CASSCF.chk_ci
CASSCF.ci_grad_trust_region
CASSCF.ci_response_space
CASSCF.ci_update_dep
CASSCF.conv_tol
CASSCF.conv_tol_grad
CASSCF.dump_chk()
CASSCF.dump_flags()
CASSCF.gen_g_hop()
CASSCF.get_grad()
CASSCF.get_h2cas()
CASSCF.get_h2eff()
CASSCF.grad_update_dep
CASSCF.internal_rotation
CASSCF.kernel()
CASSCF.kf_interval
CASSCF.kf_trust_region
CASSCF.max_cycle
CASSCF.max_cycle_macro
CASSCF.max_cycle_micro
CASSCF.max_orb_stepsize
CASSCF.max_stepsize
CASSCF.max_stepsize_scheduler()
CASSCF.mc1step()
CASSCF.mc2step()
CASSCF.micro_cycle_scheduler()
CASSCF.natorb
CASSCF.newton()
CASSCF.nuc_grad_method()
CASSCF.pack_uniq_var()
CASSCF.reset()
CASSCF.rotate_mo()
CASSCF.rotate_orb_cc()
CASSCF.scale_restoration
CASSCF.small_rot_tol
CASSCF.solve_approx_ci()
CASSCF.sorting_mo_energy
CASSCF.uniq_var_indices()
CASSCF.unpack_uniq_var()
CASSCF.update()
CASSCF.update_ao2mo()
CASSCF.update_casdm()
CASSCF.update_from_chk()
CASSCF.update_jk_in_ah()
CASSCF.update_rotate_matrix()
CASSCF.with_dep4
as_scanner()
expmat()
gen_g_hop()
kernel()
max_stepsize_scheduler()
rotate_orb_cc()
- pyscf.mcscf.mc1step_symm module
- pyscf.mcscf.mc2step module
- pyscf.mcscf.mc_ao2mo module
- pyscf.mcscf.newton_casscf module
- pyscf.mcscf.newton_casscf_symm module
- pyscf.mcscf.ucasci module
CASCI
UCASCI
UCASCI.analyze()
UCASCI.ao2mo()
UCASCI.cas_natorb()
UCASCI.cas_natorb_()
UCASCI.casci()
UCASCI.check_sanity()
UCASCI.dump_flags()
UCASCI.fix_spin()
UCASCI.fix_spin_()
UCASCI.get_h1cas()
UCASCI.get_h1eff()
UCASCI.get_h2cas()
UCASCI.get_h2eff()
UCASCI.get_hcore()
UCASCI.get_veff()
UCASCI.h1e_for_cas()
UCASCI.kernel()
UCASCI.make_rdm1()
UCASCI.make_rdm1s()
UCASCI.ncore
UCASCI.sort_mo()
UCASCI.spin_square()
extract_orbs()
h1e_for_cas()
kernel()
- pyscf.mcscf.umc1step module
CASSCF
UCASSCF
UCASSCF.ah_conv_tol
UCASSCF.ah_grad_trust_region
UCASSCF.ah_level_shift
UCASSCF.ah_lindep
UCASSCF.ah_max_cycle
UCASSCF.ah_start_cycle
UCASSCF.ah_start_tol
UCASSCF.ao2mo()
UCASSCF.approx_cas_integral()
UCASSCF.as_scanner()
UCASSCF.casci()
UCASSCF.chk_ci
UCASSCF.ci_response_space
UCASSCF.conv_tol
UCASSCF.conv_tol_grad
UCASSCF.dump_chk()
UCASSCF.dump_flags()
UCASSCF.gen_g_hop()
UCASSCF.get_h2cas()
UCASSCF.get_h2eff()
UCASSCF.internal_rotation
UCASSCF.kernel()
UCASSCF.kf_interval
UCASSCF.kf_trust_region
UCASSCF.max_cycle_macro
UCASSCF.max_cycle_micro
UCASSCF.max_orb_stepsize
UCASSCF.max_stepsize
UCASSCF.max_stepsize_scheduler()
UCASSCF.mc1step()
UCASSCF.mc2step()
UCASSCF.micro_cycle_scheduler()
UCASSCF.natorb
UCASSCF.pack_uniq_var()
UCASSCF.reset()
UCASSCF.rotate_mo()
UCASSCF.rotate_orb_cc()
UCASSCF.solve_approx_ci()
UCASSCF.uniq_var_indices()
UCASSCF.unpack_uniq_var()
UCASSCF.update_casdm()
UCASSCF.update_jk_in_ah()
UCASSCF.update_rotate_matrix()
UCASSCF.with_dep4
gen_g_hop()
kernel()
- pyscf.mcscf.umc2step module
- pyscf.mcscf.umc_ao2mo module
- Module contents
- pyscf.md package
- pyscf.mp package
- Submodules
- pyscf.mp.dfgmp2 module
- pyscf.mp.dfmp2 module
- pyscf.mp.dfmp2_native module
- pyscf.mp.dfump2_native module
- pyscf.mp.gmp2 module
- pyscf.mp.mp2 module
MP2
MP2.Gradients()
MP2.ao2mo()
MP2.as_scanner()
MP2.conv_tol
MP2.conv_tol_normt
MP2.density_fit()
MP2.dump_flags()
MP2.e_tot
MP2.e_tot_scs
MP2.emp2
MP2.emp2_scs
MP2.energy()
MP2.get_e_hf()
MP2.get_frozen_mask()
MP2.get_nmo()
MP2.get_nocc()
MP2.init_amps()
MP2.kernel()
MP2.make_fno()
MP2.make_rdm1()
MP2.make_rdm2()
MP2.max_cycle
MP2.nmo
MP2.nocc
MP2.nuc_grad_method()
MP2.reset()
MP2.set_frozen()
MP2.update_amps()
RMP2
as_scanner()
energy()
get_e_hf()
get_frozen_mask()
get_nmo()
get_nocc()
kernel()
make_fno()
make_rdm1()
make_rdm2()
update_amps()
- pyscf.mp.mp2f12_slow module
- pyscf.mp.ump2 module
- Module contents
- pyscf.mrpt package
- Submodules
- pyscf.mrpt.nevpt2 module
- Module contents
- pyscf.pbc package
- Subpackages
- pyscf.pbc.adc package
- pyscf.pbc.ao2mo package
- pyscf.pbc.cc package
- Submodules
- pyscf.pbc.cc.ccsd module
- pyscf.pbc.cc.eom_kccsd_ghf module
- pyscf.pbc.cc.eom_kccsd_rhf module
- pyscf.pbc.cc.eom_kccsd_rhf_ea module
- pyscf.pbc.cc.eom_kccsd_rhf_ip module
- pyscf.pbc.cc.eom_kccsd_uhf module
- pyscf.pbc.cc.kccsd module
- pyscf.pbc.cc.kccsd_rhf module
- pyscf.pbc.cc.kccsd_rhf_ksymm module
- pyscf.pbc.cc.kccsd_t module
- pyscf.pbc.cc.kccsd_t_rhf module
- pyscf.pbc.cc.kccsd_t_rhf_slow module
- pyscf.pbc.cc.kccsd_uhf module
- pyscf.pbc.cc.kintermediates module
- pyscf.pbc.cc.kintermediates_rhf module
- pyscf.pbc.cc.kintermediates_rhf_ksymm module
- pyscf.pbc.cc.kintermediates_uhf module
- pyscf.pbc.cc.kuccsd_rdm module
- Module contents
- pyscf.pbc.ci package
- pyscf.pbc.df package
- Submodules
- pyscf.pbc.df.aft module
- pyscf.pbc.df.aft_ao2mo module
- pyscf.pbc.df.aft_jk module
- pyscf.pbc.df.df module
- pyscf.pbc.df.df_ao2mo module
- pyscf.pbc.df.df_jk module
- pyscf.pbc.df.fft module
- pyscf.pbc.df.fft_ao2mo module
- pyscf.pbc.df.fft_jk module
- pyscf.pbc.df.ft_ao module
- pyscf.pbc.df.gdf_builder module
- pyscf.pbc.df.incore module
- pyscf.pbc.df.mdf module
- pyscf.pbc.df.mdf_ao2mo module
- pyscf.pbc.df.mdf_jk module
- pyscf.pbc.df.outcore module
- pyscf.pbc.df.rsdf module
- pyscf.pbc.df.rsdf_builder module
- pyscf.pbc.df.rsdf_helper module
- pyscf.pbc.df.rsdf_jk module
- Module contents
- pyscf.pbc.dft package
- Submodules
- pyscf.pbc.dft.cdft module
- pyscf.pbc.dft.gen_grid module
- pyscf.pbc.dft.gks module
- pyscf.pbc.dft.kgks module
- pyscf.pbc.dft.krks module
- pyscf.pbc.dft.krks_ksymm module
- pyscf.pbc.dft.krkspu module
- pyscf.pbc.dft.krkspu_ksymm module
- pyscf.pbc.dft.kroks module
- pyscf.pbc.dft.kuks module
- pyscf.pbc.dft.kuks_ksymm module
- pyscf.pbc.dft.kukspu module
- pyscf.pbc.dft.kukspu_ksymm module
- pyscf.pbc.dft.multigrid module
- pyscf.pbc.dft.numint module
- pyscf.pbc.dft.rks module
- pyscf.pbc.dft.roks module
- pyscf.pbc.dft.uks module
- Module contents
- pyscf.pbc.eph package
- pyscf.pbc.geomopt package
- pyscf.pbc.grad package
- pyscf.pbc.gto package
- pyscf.pbc.gw package
- pyscf.pbc.lib package
- pyscf.pbc.mp package
- pyscf.pbc.mpicc package
- pyscf.pbc.mpitools package
- pyscf.pbc.scf package
- Submodules
- pyscf.pbc.scf.addons module
- pyscf.pbc.scf.chkfile module
- pyscf.pbc.scf.cphf module
- pyscf.pbc.scf.ghf module
- pyscf.pbc.scf.hf module
- pyscf.pbc.scf.kghf module
- pyscf.pbc.scf.kghf_ksymm module
- pyscf.pbc.scf.khf module
- pyscf.pbc.scf.khf_ksymm module
- pyscf.pbc.scf.krohf module
- pyscf.pbc.scf.kuhf module
- pyscf.pbc.scf.kuhf_ksymm module
- pyscf.pbc.scf.newton_ah module
- pyscf.pbc.scf.rohf module
- pyscf.pbc.scf.rsjk module
- pyscf.pbc.scf.scfint module
- pyscf.pbc.scf.stability module
- pyscf.pbc.scf.uhf module
- Module contents
- pyscf.pbc.symm package
- pyscf.pbc.tddft package
- pyscf.pbc.tdscf package
- Submodules
- pyscf.pbc.tdscf.kproxy module
- pyscf.pbc.tdscf.kproxy_supercell module
- pyscf.pbc.tdscf.krhf module
- pyscf.pbc.tdscf.krhf_slow module
- pyscf.pbc.tdscf.krhf_slow_gamma module
- pyscf.pbc.tdscf.krhf_slow_supercell module
- pyscf.pbc.tdscf.krks module
- pyscf.pbc.tdscf.kuhf module
- pyscf.pbc.tdscf.kuks module
- pyscf.pbc.tdscf.proxy module
- pyscf.pbc.tdscf.rhf module
- pyscf.pbc.tdscf.rhf_slow module
- pyscf.pbc.tdscf.rks module
- pyscf.pbc.tdscf.uhf module
- pyscf.pbc.tdscf.uks module
- Module contents
- pyscf.pbc.tools package
- pyscf.pbc.x2c package
- Module contents
- Subpackages
- pyscf.qmmm package
- 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_()
- pyscf.scf.atom_hf module
- pyscf.scf.atom_ks module
- pyscf.scf.chkfile module
- pyscf.scf.cphf module
- 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.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_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
RDHF
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()
kernel()
mulliken_pop()
time_reversal_matrix()
- pyscf.scf.diis module
- pyscf.scf.ghf module
GHF
GHF.CISD()
GHF.MP2()
GHF.TDA()
GHF.TDHF()
GHF.analyze()
GHF.convert_from_()
GHF.det_ovlp()
GHF.dip_moment()
GHF.gen_response()
GHF.get_grad()
GHF.get_hcore()
GHF.get_init_guess()
GHF.get_jk()
GHF.get_occ()
GHF.get_ovlp()
GHF.get_veff()
GHF.init_guess_by_atom()
GHF.init_guess_by_chkfile()
GHF.init_guess_by_huckel()
GHF.init_guess_by_minao()
GHF.mulliken_meta()
GHF.mulliken_pop()
GHF.nuc_grad_method()
GHF.spin_square()
GHF.stability()
GHF.x2c()
GHF.x2c1e()
HF1e
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
- pyscf.scf.hf module
RHF
SCF
SCF.CCSD()
SCF.DIIS
SCF.QCISD()
SCF.QMMM()
SCF.analyze()
SCF.apply()
SCF.as_scanner()
SCF.build()
SCF.canonicalize()
SCF.check_convergence
SCF.conv_check
SCF.conv_tol
SCF.conv_tol_grad
SCF.damp
SCF.damp_factor
SCF.density_fit()
SCF.diis
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.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_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.hf_energy
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.kernel()
SCF.level_shift
SCF.level_shift_factor
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.pop()
SCF.remove_soscf()
SCF.reset()
SCF.scf()
SCF.sfx2c1e()
SCF.stability()
SCF.to_ghf()
SCF.to_gks()
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()
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()
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
RHF
ROHF
SymAdaptedRHF
SymAdaptedRHF.CASCI()
SymAdaptedRHF.CASSCF()
SymAdaptedRHF.analyze()
SymAdaptedRHF.build()
SymAdaptedRHF.canonicalize()
SymAdaptedRHF.eig()
SymAdaptedRHF.get_grad()
SymAdaptedRHF.get_irrep_nelec()
SymAdaptedRHF.get_occ()
SymAdaptedRHF.get_orbsym()
SymAdaptedRHF.get_wfnsym()
SymAdaptedRHF.orbsym
SymAdaptedRHF.wfnsym
SymAdaptedROHF
SymAdaptedROHF.CASCI()
SymAdaptedROHF.CASSCF()
SymAdaptedROHF.TDA
SymAdaptedROHF.TDHF
SymAdaptedROHF.analyze()
SymAdaptedROHF.build()
SymAdaptedROHF.canonicalize()
SymAdaptedROHF.dump_flags()
SymAdaptedROHF.eig()
SymAdaptedROHF.get_grad()
SymAdaptedROHF.get_irrep_nelec()
SymAdaptedROHF.get_occ()
SymAdaptedROHF.get_orbsym()
SymAdaptedROHF.get_wfnsym()
SymAdaptedROHF.make_rdm1()
SymAdaptedROHF.orbsym
SymAdaptedROHF.wfnsym
analyze()
canonicalize()
check_irrep_nelec()
eig()
get_irrep_nelec()
get_orbsym()
get_wfnsym()
map_degeneracy()
so2ao_mo_coeff()
- pyscf.scf.jk module
- pyscf.scf.rohf module
HF1e
ROHF
ROHF.CASCI()
ROHF.CASSCF()
ROHF.CISD
ROHF.DFMP2
ROHF.Gradients()
ROHF.MP2
ROHF.TDA
ROHF.TDHF
ROHF.analyze()
ROHF.canonicalize()
ROHF.check_sanity()
ROHF.dump_flags()
ROHF.eig()
ROHF.energy_elec()
ROHF.gen_response()
ROHF.get_fock()
ROHF.get_grad()
ROHF.get_init_guess()
ROHF.get_occ()
ROHF.get_veff()
ROHF.init_guess_by_1e()
ROHF.init_guess_by_atom()
ROHF.init_guess_by_chkfile()
ROHF.init_guess_by_huckel()
ROHF.init_guess_by_minao()
ROHF.make_rdm1()
ROHF.nelec
ROHF.nelectron_alpha
ROHF.nuc_grad_method()
ROHF.spin_square()
ROHF.stability()
analyze()
canonicalize()
energy_elec()
get_fock()
get_grad()
get_occ()
get_roothaan_fock()
init_guess_by_atom()
init_guess_by_minao()
make_rdm1()
- pyscf.scf.stability module
- pyscf.scf.stability_slow module
- pyscf.scf.ucphf module
- pyscf.scf.uhf module
HF1e
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_by_1e()
UHF.init_guess_by_atom()
UHF.init_guess_by_chkfile()
UHF.init_guess_by_huckel()
UHF.init_guess_by_minao()
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()
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()
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
SymAdaptedUHF
SymAdaptedUHF.CASCI
SymAdaptedUHF.CASSCF
SymAdaptedUHF.analyze()
SymAdaptedUHF.build()
SymAdaptedUHF.canonicalize()
SymAdaptedUHF.dump_flags()
SymAdaptedUHF.eig()
SymAdaptedUHF.get_grad()
SymAdaptedUHF.get_irrep_nelec()
SymAdaptedUHF.get_occ()
SymAdaptedUHF.get_orbsym()
SymAdaptedUHF.get_wfnsym()
SymAdaptedUHF.orbsym
SymAdaptedUHF.wfnsym
UHF
analyze()
canonicalize()
get_irrep_nelec()
get_orbsym()
get_wfnsym()
- Module contents
- pyscf.sgx package
- pyscf.solvent package
- Submodules
- pyscf.solvent.ddcosmo module
- pyscf.solvent.ddcosmo_grad module
- pyscf.solvent.ddpcm module
- pyscf.solvent.pol_embed module
- Module contents
- pyscf.soscf package
- Submodules
- pyscf.soscf.ciah module
CIAHOptimizer
CIAHOptimizer.ah_conv_tol
CIAHOptimizer.ah_level_shift
CIAHOptimizer.ah_lindep
CIAHOptimizer.ah_max_cycle
CIAHOptimizer.ah_start_cycle
CIAHOptimizer.ah_start_tol
CIAHOptimizer.ah_trust_region
CIAHOptimizer.conv_tol_grad
CIAHOptimizer.cost_function()
CIAHOptimizer.extract_rotation()
CIAHOptimizer.gen_g_hop()
CIAHOptimizer.get_grad()
CIAHOptimizer.kf_interval
CIAHOptimizer.kf_trust_region
CIAHOptimizer.max_iters
CIAHOptimizer.max_stepsize
CIAHOptimizer.pack_uniq_var()
CIAHOptimizer.unpack_uniq_var()
davidson_cc()
expmat()
rotate_orb_cc()
- 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
- pyscf.symm.geom module
- pyscf.symm.param module
- pyscf.symm.sph module
- Module contents
- pyscf.tddft package
- pyscf.tdscf package
- Submodules
- pyscf.tdscf.common_slow module
- pyscf.tdscf.dhf module
- pyscf.tdscf.dks module
- pyscf.tdscf.ghf module
- pyscf.tdscf.gks module
- pyscf.tdscf.proxy module
- pyscf.tdscf.rhf module
CIS
RPA
TDA
TDHF
TDMixin
TDMixin.DDCOSMO()
TDMixin.DDPCM()
TDMixin.analyze()
TDMixin.as_scanner()
TDMixin.check_sanity()
TDMixin.conv_tol
TDMixin.ddCOSMO()
TDMixin.ddPCM()
TDMixin.dump_flags()
TDMixin.e_tot
TDMixin.gen_vind()
TDMixin.get_ab()
TDMixin.get_nto()
TDMixin.get_precond()
TDMixin.level_shift
TDMixin.lindep
TDMixin.max_cycle
TDMixin.max_space
TDMixin.nroots
TDMixin.nstates
TDMixin.nuc_grad_method()
TDMixin.oscillator_strength()
TDMixin.positive_eig_threshold
TDMixin.reset()
TDMixin.singlet
TDMixin.transition_dipole()
TDMixin.transition_magnetic_dipole()
TDMixin.transition_magnetic_quadrupole()
TDMixin.transition_octupole()
TDMixin.transition_quadrupole()
TDMixin.transition_velocity_dipole()
TDMixin.transition_velocity_octupole()
TDMixin.transition_velocity_quadrupole()
TDRHF
analyze()
analyze_wfnsym()
as_scanner()
gen_tda_hop()
gen_tda_operation()
gen_tdhf_operation()
get_ab()
get_nto()
oscillator_strength()
transition_dipole()
transition_magnetic_dipole()
transition_magnetic_quadrupole()
transition_octupole()
transition_quadrupole()
transition_velocity_dipole()
transition_velocity_octupole()
transition_velocity_quadrupole()
- pyscf.tdscf.rhf_slow module
- pyscf.tdscf.rks module
- pyscf.tdscf.uhf module
- pyscf.tdscf.uks module
- Module contents
- 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
- pyscf.tools.wfn_format module
- Module contents
- pyscf.x2c package