pyscf 2.6.2__py3-none-macosx_11_0_arm64.whl → 2.8.0__py3-none-macosx_11_0_arm64.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- pyscf/__init__.py +2 -2
- pyscf/adc/__init__.py +3 -8
- pyscf/adc/dfadc.py +22 -6
- pyscf/adc/radc.py +106 -15
- pyscf/adc/radc_amplitudes.py +7 -1
- pyscf/adc/radc_ao2mo.py +4 -2
- pyscf/adc/radc_ea.py +524 -8
- pyscf/adc/radc_ip.py +492 -60
- pyscf/adc/radc_ip_cvs.py +4 -2
- pyscf/adc/uadc.py +116 -27
- pyscf/adc/uadc_amplitudes.py +215 -20
- pyscf/adc/uadc_ao2mo.py +30 -9
- pyscf/adc/uadc_ea.py +34 -44
- pyscf/adc/uadc_ip.py +9 -4
- pyscf/adc/uadc_ip_cvs.py +4 -1
- pyscf/agf2/__init__.py +2 -2
- pyscf/agf2/aux_space.py +1 -1
- pyscf/agf2/chkfile.py +1 -1
- pyscf/ao2mo/__init__.py +13 -2
- pyscf/ao2mo/_ao2mo.py +10 -1
- pyscf/ao2mo/incore.py +3 -0
- pyscf/ao2mo/nrr_outcore.py +2 -2
- pyscf/ao2mo/outcore.py +9 -7
- pyscf/ao2mo/r_outcore.py +2 -2
- pyscf/cc/__init__.py +21 -3
- pyscf/cc/bccd.py +0 -46
- pyscf/cc/ccsd.py +29 -13
- pyscf/cc/ccsd_rdm.py +6 -1
- pyscf/cc/gccsd.py +2 -2
- pyscf/cc/uccsd.py +7 -7
- pyscf/cc/uccsd_rdm.py +2 -2
- pyscf/data/elements.py +1 -1
- pyscf/df/__init__.py +2 -1
- pyscf/df/addons.py +79 -51
- pyscf/df/autoaux.py +195 -0
- pyscf/df/df.py +5 -1
- pyscf/df/df_jk.py +27 -25
- pyscf/df/grad/casscf.py +0 -41
- pyscf/df/grad/rhf.py +31 -1
- pyscf/df/hessian/rhf.py +2 -10
- pyscf/df/hessian/rks.py +1 -7
- pyscf/df/hessian/uhf.py +3 -13
- pyscf/df/hessian/uks.py +1 -8
- pyscf/df/incore.py +18 -6
- pyscf/df/outcore.py +6 -6
- pyscf/dft/dks.py +1 -1
- pyscf/dft/gks.py +25 -21
- pyscf/dft/libxc.py +91 -645
- pyscf/dft/numint.py +40 -19
- pyscf/dft/radi.py +48 -7
- pyscf/dft/rks.py +29 -25
- pyscf/dft/roks.py +7 -1
- pyscf/dft/uks.py +34 -25
- pyscf/dft/xc_deriv.py +1 -1
- pyscf/dft/xcfun.py +53 -2
- pyscf/eph/eph_fd.py +1 -1
- pyscf/eph/rhf.py +6 -36
- pyscf/eph/rks.py +0 -4
- pyscf/eph/uhf.py +1 -7
- pyscf/eph/uks.py +1 -7
- pyscf/fci/addons.py +117 -2
- pyscf/fci/cistring.py +1 -1
- pyscf/fci/direct_nosym.py +3 -3
- pyscf/fci/direct_spin0_symm.py +22 -43
- pyscf/fci/direct_spin1.py +65 -10
- pyscf/fci/direct_spin1_symm.py +49 -14
- pyscf/fci/direct_uhf.py +4 -4
- pyscf/fci/selected_ci_symm.py +1 -1
- pyscf/grad/ccsd.py +3 -7
- pyscf/grad/ccsd_slow.py +2 -3
- pyscf/grad/lagrange.py +11 -3
- pyscf/grad/mp2.py +13 -4
- pyscf/grad/sacasscf.py +1 -1
- pyscf/grad/tdrks.py +1 -1
- pyscf/grad/uccsd.py +3 -7
- pyscf/grad/ump2.py +2 -4
- pyscf/gto/basis/__init__.py +17 -4
- pyscf/gto/basis/bse.py +68 -15
- pyscf/gto/basis/def2-mtzvp.dat +4719 -0
- pyscf/gto/basis/def2-mtzvpp.dat +4739 -0
- pyscf/gto/basis/dyall-basis/__init__.py +0 -0
- pyscf/gto/basis/dyall-basis/dyall_2zp.py +6492 -0
- pyscf/gto/basis/dyall-basis/dyall_3zp.py +8343 -0
- pyscf/gto/basis/dyall-basis/dyall_4zp.py +10055 -0
- pyscf/gto/basis/dyall-basis/dyall_aae2z.py +1818 -0
- pyscf/gto/basis/dyall-basis/dyall_aae3z.py +2521 -0
- pyscf/gto/basis/dyall-basis/dyall_aae4z.py +3351 -0
- pyscf/gto/basis/dyall-basis/dyall_acv2z.py +1790 -0
- pyscf/gto/basis/dyall-basis/dyall_acv3z.py +2417 -0
- pyscf/gto/basis/dyall-basis/dyall_acv4z.py +3085 -0
- pyscf/gto/basis/dyall-basis/dyall_ae2z.py +6619 -0
- pyscf/gto/basis/dyall-basis/dyall_ae3z.py +9027 -0
- pyscf/gto/basis/dyall-basis/dyall_ae4z.py +11839 -0
- pyscf/gto/basis/dyall-basis/dyall_av2z.py +1742 -0
- pyscf/gto/basis/dyall-basis/dyall_av3z.py +2318 -0
- pyscf/gto/basis/dyall-basis/dyall_av4z.py +2905 -0
- pyscf/gto/basis/dyall-basis/dyall_cv2z.py +6558 -0
- pyscf/gto/basis/dyall-basis/dyall_cv3z.py +8767 -0
- pyscf/gto/basis/dyall-basis/dyall_cv4z.py +11098 -0
- pyscf/gto/basis/dyall-basis/dyall_v2z.py +6472 -0
- pyscf/gto/basis/dyall-basis/dyall_v3z.py +8539 -0
- pyscf/gto/basis/dyall-basis/dyall_v4z.py +10658 -0
- pyscf/gto/basis/ma-def2-qzvp.dat +5959 -0
- pyscf/gto/basis/ma-def2-qzvpp.dat +6195 -0
- pyscf/gto/basis/ma-def2-svp.dat +3504 -0
- pyscf/gto/basis/ma-def2-svpp.dat +3504 -0
- pyscf/gto/basis/ma-def2-tzvp.dat +4347 -0
- pyscf/gto/basis/ma-def2-tzvpp.dat +4549 -0
- pyscf/gto/basis/parse_cp2k.py +8 -7
- pyscf/gto/basis/parse_cp2k_pp.py +1 -1
- pyscf/gto/basis/parse_nwchem.py +26 -11
- pyscf/gto/basis/parse_nwchem_ecp.py +2 -1
- pyscf/gto/basis/sap_grasp_large.dat +2438 -0
- pyscf/gto/basis/sap_grasp_small.dat +1434 -0
- pyscf/gto/eval_gto.py +1 -1
- pyscf/gto/ft_ao.py +6 -6
- pyscf/gto/mole.py +123 -71
- pyscf/gto/moleintor.py +1 -1
- pyscf/gw/gw_ac.py +2 -2
- pyscf/gw/gw_cd.py +2 -2
- pyscf/gw/rpa.py +135 -246
- pyscf/gw/ugw_ac.py +2 -2
- pyscf/gw/urpa.py +80 -131
- pyscf/hessian/rhf.py +30 -128
- pyscf/hessian/rks.py +1 -6
- pyscf/hessian/uhf.py +28 -138
- pyscf/hessian/uks.py +1 -8
- pyscf/lib/CMakeLists.txt +6 -2
- pyscf/lib/ao2mo/nr_ao2mo.c +1 -1
- pyscf/lib/ao2mo/nrr_ao2mo.c +1 -1
- pyscf/lib/ao2mo/r_ao2mo.c +1 -1
- pyscf/lib/cc/ccsd_pack.c +1 -1
- pyscf/lib/cc/ccsd_t.c +6 -6
- pyscf/lib/cc/uccsd_t.c +4 -4
- pyscf/lib/config.h +0 -1
- pyscf/lib/config.h.in +0 -1
- pyscf/lib/deps/include/XCFun/XCFunExport.h +1 -0
- pyscf/lib/deps/include/xc.h +28 -18
- pyscf/lib/deps/include/xc_funcs.h +50 -2
- pyscf/lib/deps/include/xc_version.h +3 -3
- pyscf/lib/deps/lib/libcint.6.dylib +0 -0
- pyscf/lib/deps/lib/{libxc.12.dylib → libxc.15.dylib} +0 -0
- pyscf/lib/deps/lib/libxcfun.2.dylib +0 -0
- pyscf/lib/dft/grid_common.c +1 -1
- pyscf/lib/dft/libxc_itrf.c +10 -7
- pyscf/lib/dft/nr_numint_sparse.c +3 -3
- pyscf/lib/dft/xcfun_itrf.c +1 -1
- pyscf/lib/diis.py +2 -2
- pyscf/lib/exceptions.py +6 -0
- pyscf/lib/gto/fill_grids_int2c.c +11 -9
- pyscf/lib/gto/fill_int2e.c +7 -5
- pyscf/lib/gto/fill_r_4c.c +1 -1
- pyscf/lib/gto/ft_ao.c +1 -1
- pyscf/lib/gto/ft_ao.h +1 -1
- pyscf/lib/gto/gto.h +2 -2
- pyscf/lib/gto/nr_ecp.c +3 -2
- pyscf/lib/libagf2.dylib +0 -0
- pyscf/lib/libao2mo.dylib +0 -0
- pyscf/lib/libcc.dylib +0 -0
- pyscf/lib/libcgto.dylib +0 -0
- pyscf/lib/libcvhf.dylib +0 -0
- pyscf/lib/libdft.dylib +0 -0
- pyscf/lib/libfci.dylib +0 -0
- pyscf/lib/libmcscf.dylib +0 -0
- pyscf/lib/libmp.dylib +0 -0
- pyscf/lib/libnp_helper.dylib +0 -0
- pyscf/lib/libpbc.dylib +0 -0
- pyscf/lib/libri.dylib +0 -0
- pyscf/lib/libxc_itrf.dylib +0 -0
- pyscf/lib/libxcfun_itrf.dylib +0 -0
- pyscf/lib/linalg_helper.py +117 -198
- pyscf/lib/logger.py +2 -1
- pyscf/lib/mcscf/fci_contract.c +10 -3
- pyscf/lib/misc.py +63 -22
- pyscf/lib/mp/CMakeLists.txt +22 -0
- pyscf/lib/mp/mp2.c +518 -0
- pyscf/lib/mp/mp2.h +44 -0
- pyscf/lib/np_helper/CMakeLists.txt +1 -1
- pyscf/lib/np_helper/imatcopy.c +360 -0
- pyscf/lib/np_helper/np_helper.c +94 -0
- pyscf/lib/np_helper/np_helper.h +26 -0
- pyscf/lib/numpy_helper.py +195 -11
- pyscf/lib/pbc/nr_direct.c +2 -7
- pyscf/lib/pbc/nr_ecp.c +10 -3
- pyscf/lib/pbc/pbc.h +1 -1
- pyscf/lib/vhf/fblas.h +3 -0
- pyscf/lib/vhf/nr_sgx_direct.c +8 -6
- pyscf/lib/vhf/nr_sr_vhf.c +8 -12
- pyscf/lib/vhf/optimizer.c +2 -2
- pyscf/lib/vhf/rkb_screen.c +139 -0
- pyscf/lo/iao.py +1 -1
- pyscf/lo/ibo.py +3 -3
- pyscf/lo/pipek_jacobi.py +1 -1
- pyscf/mcscf/__init__.py +2 -2
- pyscf/mcscf/addons.py +3 -3
- pyscf/mcscf/apc.py +2 -2
- pyscf/mcscf/casci.py +13 -7
- pyscf/mcscf/chkfile.py +69 -41
- pyscf/mcscf/dmet_cas.py +2 -2
- pyscf/mcscf/mc1step.py +72 -44
- pyscf/mcscf/newton_casscf.py +5 -5
- pyscf/mcscf/ucasci.py +1 -1
- pyscf/mcscf/umc1step.py +49 -28
- pyscf/md/integrators.py +3 -3
- pyscf/mp/__init__.py +1 -0
- pyscf/mp/dfmp2.py +498 -59
- pyscf/mp/dfmp2_native.py +11 -1
- pyscf/mp/dfmp2_slow.py +133 -0
- pyscf/mp/dfump2.py +672 -0
- pyscf/mp/dfump2_native.py +9 -0
- pyscf/mp/dfump2_slow.py +161 -0
- pyscf/mp/gmp2.py +6 -47
- pyscf/mp/mp2.py +25 -10
- pyscf/mp/ump2.py +30 -24
- pyscf/pbc/adc/kadc_rhf.py +1 -1
- pyscf/pbc/adc/kadc_rhf_amplitudes.py +2 -2
- pyscf/pbc/ao2mo/eris.py +1 -1
- pyscf/pbc/cc/kccsd_rhf.py +3 -3
- pyscf/pbc/cc/kccsd_t_rhf.py +2 -2
- pyscf/pbc/ci/kcis_rhf.py +2 -2
- pyscf/pbc/df/aft.py +8 -9
- pyscf/pbc/df/aft_ao2mo.py +1 -1
- pyscf/pbc/df/df.py +85 -12
- pyscf/pbc/df/df_jk.py +6 -2
- pyscf/pbc/df/fft.py +9 -5
- pyscf/pbc/df/fft_ao2mo.py +4 -0
- pyscf/pbc/df/fft_jk.py +18 -10
- pyscf/pbc/df/ft_ao.py +4 -3
- pyscf/pbc/df/gdf_builder.py +5 -4
- pyscf/pbc/df/incore.py +2 -2
- pyscf/pbc/df/mdf.py +6 -3
- pyscf/pbc/df/mdf_jk.py +2 -1
- pyscf/pbc/df/outcore.py +10 -10
- pyscf/pbc/df/rsdf.py +2 -2
- pyscf/pbc/df/rsdf_builder.py +13 -8
- pyscf/pbc/df/rsdf_helper.py +6 -6
- pyscf/pbc/df/rsdf_jk.py +2 -1
- pyscf/pbc/dft/cdft.py +5 -5
- pyscf/pbc/dft/gen_grid.py +3 -2
- pyscf/pbc/dft/gks.py +14 -3
- pyscf/pbc/dft/kgks.py +15 -4
- pyscf/pbc/dft/krks.py +28 -10
- pyscf/pbc/dft/krks_ksymm.py +21 -9
- pyscf/pbc/dft/krkspu.py +1 -30
- pyscf/pbc/dft/krkspu_ksymm.py +0 -30
- pyscf/pbc/dft/kuks.py +30 -13
- pyscf/pbc/dft/kuks_ksymm.py +22 -10
- pyscf/pbc/dft/kukspu.py +0 -27
- pyscf/pbc/dft/kukspu_ksymm.py +0 -30
- pyscf/pbc/dft/multigrid/multigrid.py +36 -33
- pyscf/pbc/dft/multigrid/multigrid_pair.py +7 -2
- pyscf/pbc/dft/multigrid/pp.py +1 -1
- pyscf/pbc/dft/numint.py +56 -31
- pyscf/pbc/dft/rks.py +16 -24
- pyscf/pbc/dft/uks.py +21 -4
- pyscf/pbc/eph/eph_fd.py +1 -1
- pyscf/pbc/geomopt/geometric_solver.py +1 -1
- pyscf/pbc/gto/_pbcintor.py +1 -0
- pyscf/pbc/gto/cell.py +194 -23
- pyscf/pbc/gto/ecp.py +12 -12
- pyscf/pbc/gto/eval_gto.py +3 -3
- pyscf/pbc/gto/neighborlist.py +4 -1
- pyscf/pbc/gto/pseudo/pp.py +1 -1
- pyscf/pbc/gw/krgw_ac.py +4 -4
- pyscf/pbc/gw/krgw_cd.py +4 -4
- pyscf/pbc/gw/kugw_ac.py +3 -3
- pyscf/pbc/lib/kpts_helper.py +4 -3
- pyscf/pbc/lib/linalg_helper.py +1 -1
- pyscf/pbc/mp/kmp2.py +1 -1
- pyscf/pbc/mpitools/mpi.py +1 -1
- pyscf/pbc/scf/_response_functions.py +141 -34
- pyscf/pbc/scf/addons.py +15 -11
- pyscf/pbc/scf/cphf.py +1 -1
- pyscf/pbc/scf/ghf.py +1 -1
- pyscf/pbc/scf/hf.py +21 -32
- pyscf/pbc/scf/kghf.py +33 -29
- pyscf/pbc/scf/khf.py +103 -29
- pyscf/pbc/scf/khf_ksymm.py +15 -1
- pyscf/pbc/scf/krohf.py +5 -7
- pyscf/pbc/scf/kuhf.py +54 -23
- pyscf/pbc/scf/kuhf_ksymm.py +1 -1
- pyscf/pbc/scf/rsjk.py +14 -10
- pyscf/pbc/scf/scfint.py +1 -1
- pyscf/pbc/scf/stability.py +27 -15
- pyscf/pbc/scf/uhf.py +3 -1
- pyscf/pbc/symm/symmetry.py +2 -2
- pyscf/pbc/tdscf/krhf.py +238 -154
- pyscf/pbc/tdscf/krks.py +1 -45
- pyscf/pbc/tdscf/kuhf.py +319 -171
- pyscf/pbc/tdscf/kuks.py +0 -56
- pyscf/pbc/tdscf/rhf.py +116 -3
- pyscf/pbc/tdscf/rks.py +2 -1
- pyscf/pbc/tdscf/uhf.py +214 -1
- pyscf/pbc/tdscf/uks.py +2 -1
- pyscf/pbc/tools/k2gamma.py +20 -6
- pyscf/pbc/tools/lattice.py +3 -3
- pyscf/pbc/tools/pbc.py +111 -91
- pyscf/pbc/tools/pyscf_ase.py +0 -1
- pyscf/pbc/tools/pywannier90.py +1 -1
- pyscf/qmmm/mm_mole.py +1 -1
- pyscf/scf/_response_functions.py +87 -46
- pyscf/scf/_vhf.py +15 -10
- pyscf/scf/addons.py +29 -15
- pyscf/scf/cphf.py +14 -52
- pyscf/scf/dhf.py +121 -38
- pyscf/scf/dispersion.py +10 -9
- pyscf/scf/ghf.py +25 -13
- pyscf/scf/ghf_symm.py +2 -2
- pyscf/scf/hf.py +262 -30
- pyscf/scf/rohf.py +37 -5
- pyscf/scf/stability.py +142 -112
- pyscf/scf/ucphf.py +21 -16
- pyscf/scf/uhf.py +104 -61
- pyscf/sgx/sgx.py +1 -1
- pyscf/sgx/sgx_jk.py +4 -4
- pyscf/solvent/__init__.py +2 -2
- pyscf/solvent/_attach_solvent.py +2 -0
- pyscf/solvent/_ddcosmo_tdscf_grad.py +1 -1
- pyscf/solvent/cosmors.py +366 -0
- pyscf/solvent/ddcosmo.py +1 -1
- pyscf/solvent/pcm.py +4 -4
- pyscf/solvent/pol_embed.py +1 -1
- pyscf/solvent/smd.py +5 -3
- pyscf/soscf/ciah.py +3 -11
- pyscf/soscf/newton_ah.py +5 -2
- pyscf/symm/__init__.py +1 -1
- pyscf/symm/addons.py +5 -5
- pyscf/symm/geom.py +1 -5
- pyscf/tdscf/_lr_eig.py +1002 -0
- pyscf/tdscf/dhf.py +84 -87
- pyscf/tdscf/dks.py +0 -4
- pyscf/tdscf/ghf.py +139 -127
- pyscf/tdscf/gks.py +27 -25
- pyscf/tdscf/rhf.py +194 -147
- pyscf/tdscf/rks.py +26 -22
- pyscf/tdscf/uhf.py +166 -118
- pyscf/tdscf/uks.py +32 -31
- pyscf/tools/fcidump.py +3 -0
- pyscf/tools/qcschema.py +265 -0
- pyscf/x2c/sfx2c1e.py +1 -1
- pyscf/x2c/tdscf.py +41 -41
- pyscf/x2c/x2c.py +15 -11
- {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/METADATA +39 -36
- {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/NOTICE +14 -1
- {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/RECORD +348 -316
- {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/WHEEL +1 -1
- pyscf/dft/gen_libxc_param.py +0 -35
- pyscf/dft/gen_xcfun_param.py +0 -209
- pyscf/pbc/tdscf/kproxy.py +0 -189
- pyscf/pbc/tdscf/kproxy_supercell.py +0 -664
- pyscf/pbc/tdscf/krhf_slow.py +0 -300
- pyscf/pbc/tdscf/krhf_slow_gamma.py +0 -175
- pyscf/pbc/tdscf/krhf_slow_supercell.py +0 -250
- pyscf/pbc/tdscf/proxy.py +0 -39
- pyscf/pbc/tdscf/rhf_slow.py +0 -35
- pyscf/tdscf/common_slow.py +0 -799
- pyscf/tdscf/proxy.py +0 -258
- pyscf/tdscf/rhf_slow.py +0 -181
- {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/LICENSE +0 -0
- {pyscf-2.6.2.dist-info → pyscf-2.8.0.dist-info}/top_level.txt +0 -0
pyscf/adc/radc_ea.py
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# limitations under the License.
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# Author: Abdelrahman Ahmed <>
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# Samragni Banerjee <samragnibanerjee4@gmail.com>
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|
|
|
19
21
|
'''
|
|
20
22
|
Restricted algebraic diagrammatic construction
|
|
@@ -912,6 +914,516 @@ def analyze(myadc):
|
|
|
912
914
|
|
|
913
915
|
myadc.analyze_spec_factor()
|
|
914
916
|
|
|
917
|
+
def make_rdm1(adc):
|
|
918
|
+
|
|
919
|
+
cput0 = (logger.process_clock(), logger.perf_counter())
|
|
920
|
+
log = logger.Logger(adc.stdout, adc.verbose)
|
|
921
|
+
|
|
922
|
+
nroots = adc.U.shape[1]
|
|
923
|
+
U = adc.renormalize_eigenvectors(nroots)
|
|
924
|
+
|
|
925
|
+
list_rdm1 = []
|
|
926
|
+
|
|
927
|
+
for i in range(U.shape[1]):
|
|
928
|
+
rdm1 = make_rdm1_eigenvectors(adc, U[:,i], U[:,i])
|
|
929
|
+
list_rdm1.append(rdm1)
|
|
930
|
+
|
|
931
|
+
cput0 = log.timer_debug1("completed OPDM calculation", *cput0)
|
|
932
|
+
return list_rdm1
|
|
933
|
+
|
|
934
|
+
def make_rdm1_eigenvectors(adc, L, R):
|
|
935
|
+
# Using SQA EA
|
|
936
|
+
L = np.array(L).ravel()
|
|
937
|
+
R = np.array(R).ravel()
|
|
938
|
+
|
|
939
|
+
t1_ccee = adc.t2[0][:]
|
|
940
|
+
t2_ce = adc.t1[0][:]
|
|
941
|
+
|
|
942
|
+
nocc = adc._nocc
|
|
943
|
+
nvir = adc._nvir
|
|
944
|
+
nmo = nocc + nvir
|
|
945
|
+
n_singles = nvir
|
|
946
|
+
n_doubles = nvir * nvir * nocc
|
|
947
|
+
|
|
948
|
+
s1 = 0
|
|
949
|
+
f1 = n_singles
|
|
950
|
+
s2 = f1
|
|
951
|
+
f2 = s2 + n_doubles
|
|
952
|
+
|
|
953
|
+
rdm1 = np.zeros((nmo,nmo))
|
|
954
|
+
kd_oc = np.identity(nocc)
|
|
955
|
+
|
|
956
|
+
L1 = L[s1:f1]
|
|
957
|
+
L2 = L[s2:f2]
|
|
958
|
+
R1 = R[s1:f1]
|
|
959
|
+
R2 = R[s2:f2]
|
|
960
|
+
|
|
961
|
+
L2 = L2.reshape(nocc,nvir,nvir)
|
|
962
|
+
R2 = R2.reshape(nocc,nvir,nvir)
|
|
963
|
+
|
|
964
|
+
einsum = lib.einsum
|
|
965
|
+
einsum_type = True
|
|
966
|
+
|
|
967
|
+
############# block- ij
|
|
968
|
+
### 000 ###
|
|
969
|
+
rdm1[:nocc, :nocc] += 2 * einsum('a,a,IJ->IJ', L1, R1, kd_oc, optimize = einsum_type)
|
|
970
|
+
|
|
971
|
+
### 101 ###
|
|
972
|
+
rdm1[:nocc, :nocc] -= 2 * einsum('Jab,Iab->IJ', L2, R2, optimize = einsum_type)
|
|
973
|
+
rdm1[:nocc, :nocc] += 1 * einsum('Jab,Iba->IJ', L2, R2, optimize = einsum_type)
|
|
974
|
+
rdm1[:nocc, :nocc] += 4 * einsum('iab,iab,IJ->IJ', L2, R2, kd_oc, optimize = einsum_type)
|
|
975
|
+
rdm1[:nocc, :nocc] -= 2 * einsum('iab,iba,IJ->IJ', L2, R2, kd_oc, optimize = einsum_type)
|
|
976
|
+
|
|
977
|
+
### 020 ###
|
|
978
|
+
rdm1[:nocc, :nocc] -= 2 * einsum('a,a,Iibc,Jibc->IJ', L1, R1,
|
|
979
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
980
|
+
rdm1[:nocc, :nocc] += einsum('a,a,Iibc,Jicb->IJ', L1, R1, t1_ccee,
|
|
981
|
+
t1_ccee, optimize = einsum_type)
|
|
982
|
+
rdm1[:nocc, :nocc] += 2 * einsum('a,b,Iiac,Jibc->IJ', L1, R1,
|
|
983
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
984
|
+
rdm1[:nocc, :nocc] -= einsum('a,b,Iiac,Jicb->IJ', L1, R1, t1_ccee,
|
|
985
|
+
t1_ccee, optimize = einsum_type)
|
|
986
|
+
rdm1[:nocc, :nocc] -= einsum('a,b,Iica,Jibc->IJ', L1, R1, t1_ccee,
|
|
987
|
+
t1_ccee, optimize = einsum_type)
|
|
988
|
+
rdm1[:nocc, :nocc] += einsum('a,b,Iica,Jicb->IJ', L1, R1, t1_ccee,
|
|
989
|
+
t1_ccee, optimize = einsum_type)
|
|
990
|
+
rdm1[:nocc, :nocc] -= 2 * einsum('a,a,Iibc,Jibc->IJ', L1, R1,
|
|
991
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
992
|
+
rdm1[:nocc, :nocc] += einsum('a,a,Iibc,Jicb->IJ', L1, R1, t1_ccee,
|
|
993
|
+
t1_ccee, optimize = einsum_type)
|
|
994
|
+
rdm1[:nocc, :nocc] += einsum('a,b,Iica,Jicb->IJ', L1, R1, t1_ccee,
|
|
995
|
+
t1_ccee, optimize = einsum_type)
|
|
996
|
+
|
|
997
|
+
############# block- ab
|
|
998
|
+
### 000 ###
|
|
999
|
+
rdm1[nocc:, nocc:] += einsum('B,A->AB', L1, R1, optimize = einsum_type)
|
|
1000
|
+
|
|
1001
|
+
### 020 ###
|
|
1002
|
+
rdm1[nocc:, nocc:] -= einsum('A,a,ijab,ijBb->AB', L1, R1, t1_ccee,
|
|
1003
|
+
t1_ccee, optimize = einsum_type)
|
|
1004
|
+
rdm1[nocc:, nocc:] += 1/2 * einsum('A,a,ijab,jiBb->AB', L1,
|
|
1005
|
+
R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1006
|
+
rdm1[nocc:, nocc:] -= einsum('a,B,ijab,ijAb->AB', L1, R1, t1_ccee,
|
|
1007
|
+
t1_ccee, optimize = einsum_type)
|
|
1008
|
+
rdm1[nocc:, nocc:] += 1/2 * einsum('a,B,ijab,jiAb->AB', L1,
|
|
1009
|
+
R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1010
|
+
rdm1[nocc:, nocc:] += 2 * einsum('a,a,ijAb,ijBb->AB', L1, R1,
|
|
1011
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1012
|
+
rdm1[nocc:, nocc:] -= einsum('a,a,ijAb,jiBb->AB', L1, R1, t1_ccee,
|
|
1013
|
+
t1_ccee, optimize = einsum_type)
|
|
1014
|
+
rdm1[nocc:, nocc:] -= einsum('a,b,ijBa,ijAb->AB', L1, R1, t1_ccee,
|
|
1015
|
+
t1_ccee, optimize = einsum_type)
|
|
1016
|
+
rdm1[nocc:, nocc:] += einsum('a,b,ijBa,jiAb->AB', L1, R1, t1_ccee,
|
|
1017
|
+
t1_ccee, optimize = einsum_type)
|
|
1018
|
+
rdm1[nocc:, nocc:] += 2 * einsum('a,a,ijAb,ijBb->AB', L1, R1,
|
|
1019
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1020
|
+
rdm1[nocc:, nocc:] -= einsum('a,a,ijAb,jiBb->AB', L1, R1, t1_ccee,
|
|
1021
|
+
t1_ccee, optimize = einsum_type)
|
|
1022
|
+
rdm1[nocc:, nocc:] -= einsum('a,b,ijBa,ijAb->AB', L1, R1, t1_ccee,
|
|
1023
|
+
t1_ccee, optimize = einsum_type)
|
|
1024
|
+
|
|
1025
|
+
### 101 ###
|
|
1026
|
+
rdm1[nocc:, nocc:] += 2 * einsum('iAa,iBa->AB', R2, R2, optimize = einsum_type)
|
|
1027
|
+
rdm1[nocc:, nocc:] -= einsum('iAa,iaB->AB', R2, R2, optimize = einsum_type)
|
|
1028
|
+
rdm1[nocc:, nocc:] -= einsum('iaA,iBa->AB', L2, R2, optimize = einsum_type)
|
|
1029
|
+
rdm1[nocc:, nocc:] += 2 * einsum('iaA,iaB->AB', L2, R2, optimize = einsum_type)
|
|
1030
|
+
|
|
1031
|
+
############# block- ai
|
|
1032
|
+
# 020 #
|
|
1033
|
+
rdm1[nocc:, :nocc] -= einsum('a,A,Ia->AI', L1, R1, t2_ce, optimize = einsum_type)
|
|
1034
|
+
rdm1[nocc:, :nocc] += 2 * einsum('a,a,IA->AI', L1, R1, t2_ce, optimize = einsum_type)
|
|
1035
|
+
|
|
1036
|
+
# 011 #
|
|
1037
|
+
rdm1[nocc:, :nocc] -= 2 * einsum('A,iab,Iiab->AI', L1, R2, t1_ccee, optimize = einsum_type)
|
|
1038
|
+
rdm1[nocc:, :nocc] += einsum('A,iab,Iiba->AI', L1, R2, t1_ccee, optimize = einsum_type)
|
|
1039
|
+
rdm1[nocc:, :nocc] += 2 * einsum('a,iab,IiAb->AI', L1, R2, t1_ccee, optimize = einsum_type)
|
|
1040
|
+
rdm1[nocc:, :nocc] -= einsum('a,iab,iIAb->AI', L1, R2, t1_ccee, optimize = einsum_type)
|
|
1041
|
+
rdm1[nocc:, :nocc] -= 2 * einsum('a,iba,IiAb->AI', L1, R2, t1_ccee, optimize = einsum_type)
|
|
1042
|
+
rdm1[nocc:, :nocc] += einsum('a,iba,iIAb->AI', L1, R2, t1_ccee, optimize = einsum_type)
|
|
1043
|
+
rdm1[nocc:, :nocc] += 2 * einsum('a,iab,IiAb->AI', L1, R2, t1_ccee, optimize = einsum_type)
|
|
1044
|
+
rdm1[nocc:, :nocc] -= einsum('a,iab,iIAb->AI', L1, R2, t1_ccee, optimize = einsum_type)
|
|
1045
|
+
|
|
1046
|
+
# 110 #
|
|
1047
|
+
rdm1[nocc:, :nocc] -= einsum('IAa,a->AI',L2, R1, optimize = einsum_type)
|
|
1048
|
+
rdm1[nocc:, :nocc] += 2 * einsum('IaA,a->AI',L2, R1, optimize = einsum_type)
|
|
1049
|
+
|
|
1050
|
+
############# block- ia
|
|
1051
|
+
rdm1[:nocc, nocc:] = rdm1[nocc:, :nocc].T
|
|
1052
|
+
|
|
1053
|
+
####### ADC(3) SPIN ADAPTED EXCITED STATE OPDM WITH SQA ################
|
|
1054
|
+
if adc.method == "adc(3)":
|
|
1055
|
+
### Redudant Variables used for names from SQA
|
|
1056
|
+
einsum_type = True
|
|
1057
|
+
t3_ce = adc.t1[1][:]
|
|
1058
|
+
t2_ccee = adc.t2[1][:]
|
|
1059
|
+
|
|
1060
|
+
############# block- ij
|
|
1061
|
+
# 120 #
|
|
1062
|
+
rdm1[:nocc, :nocc] -= 2 * einsum('Jab,a,Ib->IJ', L2, R1, t2_ce, optimize = einsum_type)
|
|
1063
|
+
rdm1[:nocc, :nocc] += einsum('Jab,b,Ia->IJ', L2, R1, t2_ce, optimize = einsum_type)
|
|
1064
|
+
|
|
1065
|
+
# 021 #
|
|
1066
|
+
rdm1[:nocc, :nocc] -= 2 * einsum('a,Iab,Jb->IJ', L1, R2, t2_ce, optimize = einsum_type)
|
|
1067
|
+
rdm1[:nocc, :nocc] += einsum('a,Iba,Jb->IJ', L1, R2, t2_ce, optimize = einsum_type)
|
|
1068
|
+
|
|
1069
|
+
# 030 #
|
|
1070
|
+
rdm1[:nocc, :nocc] -= 4 * einsum('a,a,Iibc,Jibc->IJ', L1,
|
|
1071
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1072
|
+
rdm1[:nocc, :nocc] += 2 * einsum('a,a,Iibc,Jicb->IJ', L1,
|
|
1073
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1074
|
+
rdm1[:nocc, :nocc] -= 4 * einsum('a,a,Jibc,Iibc->IJ', L1,
|
|
1075
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1076
|
+
rdm1[:nocc, :nocc] += 2 * einsum('a,a,Jibc,Iicb->IJ', L1,
|
|
1077
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1078
|
+
rdm1[:nocc, :nocc] += 2 * einsum('a,b,Iibc,Jiac->IJ', L1,
|
|
1079
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1080
|
+
rdm1[:nocc, :nocc] -= einsum('a,b,Iibc,Jica->IJ', L1, R1,
|
|
1081
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1082
|
+
rdm1[:nocc, :nocc] -= einsum('a,b,Iicb,Jiac->IJ', L1, R1,
|
|
1083
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1084
|
+
rdm1[:nocc, :nocc] += 2 * einsum('a,b,Iicb,Jica->IJ', L1,
|
|
1085
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1086
|
+
rdm1[:nocc, :nocc] += 2 * einsum('a,b,Jiac,Iibc->IJ', L1,
|
|
1087
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1088
|
+
rdm1[:nocc, :nocc] -= einsum('a,b,Jiac,Iicb->IJ', L1, R1,
|
|
1089
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1090
|
+
rdm1[:nocc, :nocc] -= einsum('a,b,Jica,Iibc->IJ', L1, R1,
|
|
1091
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1092
|
+
rdm1[:nocc, :nocc] += 2 * einsum('a,b,Jica,Iicb->IJ', L1,
|
|
1093
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1094
|
+
|
|
1095
|
+
############# block- ab
|
|
1096
|
+
# 120 #
|
|
1097
|
+
rdm1[nocc:, nocc:] -= einsum('iAa,a,iB->AB', L2, R1, t2_ce, optimize = einsum_type)
|
|
1098
|
+
rdm1[nocc:, nocc:] += 2 * einsum('iaA,a,iB->AB', L2, R1, t2_ce, optimize = einsum_type)
|
|
1099
|
+
|
|
1100
|
+
# 021 #
|
|
1101
|
+
rdm1[nocc:, nocc:] += 2 * einsum('a,iaB,iA->AB', L1, R2, t2_ce, optimize = einsum_type)
|
|
1102
|
+
rdm1[nocc:, nocc:] -= einsum('a,iBa,iA->AB', L1, R2, t2_ce, optimize = einsum_type)
|
|
1103
|
+
|
|
1104
|
+
# 030 #
|
|
1105
|
+
rdm1[nocc:, nocc:] -= einsum('B,a,ijAb,ijab->AB', L1, R1,
|
|
1106
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1107
|
+
rdm1[nocc:, nocc:] += 1/2 * einsum('B,a,ijAb,jiab->AB',
|
|
1108
|
+
L1, R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1109
|
+
rdm1[nocc:, nocc:] -= einsum('B,a,ijab,ijAb->AB', L1, R1,
|
|
1110
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1111
|
+
rdm1[nocc:, nocc:] += 1/2 * einsum('B,a,ijab,jiAb->AB',
|
|
1112
|
+
L1, R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1113
|
+
rdm1[nocc:, nocc:] -= einsum('a,A,ijBb,ijab->AB', L1, R1,
|
|
1114
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1115
|
+
rdm1[nocc:, nocc:] += 1/2 * einsum('a,A,ijBb,jiab->AB',
|
|
1116
|
+
L1, R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1117
|
+
rdm1[nocc:, nocc:] -= einsum('a,A,ijab,ijBb->AB', L1, R1,
|
|
1118
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1119
|
+
rdm1[nocc:, nocc:] += 1/2 * einsum('a,A,ijab,jiBb->AB',
|
|
1120
|
+
L1, R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1121
|
+
rdm1[nocc:, nocc:] += 4 * einsum('a,a,ijAb,ijBb->AB', L1,
|
|
1122
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1123
|
+
rdm1[nocc:, nocc:] -= 2 * einsum('a,a,ijAb,jiBb->AB', L1,
|
|
1124
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1125
|
+
rdm1[nocc:, nocc:] += 4 * einsum('a,a,ijBb,ijAb->AB', L1,
|
|
1126
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1127
|
+
rdm1[nocc:, nocc:] -= 2 * einsum('a,a,ijBb,jiAb->AB', L1,
|
|
1128
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1129
|
+
rdm1[nocc:, nocc:] -= 2 * einsum('a,b,ijAa,ijBb->AB', L1,
|
|
1130
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1131
|
+
rdm1[nocc:, nocc:] += einsum('a,b,ijAa,jiBb->AB', L1, R1,
|
|
1132
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1133
|
+
rdm1[nocc:, nocc:] -= 2 * einsum('a,b,ijBb,ijAa->AB', L1,
|
|
1134
|
+
R1, t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1135
|
+
rdm1[nocc:, nocc:] += einsum('a,b,ijBb,jiAa->AB', L1, R1,
|
|
1136
|
+
t1_ccee, t2_ccee, optimize = einsum_type)
|
|
1137
|
+
|
|
1138
|
+
############# block- ia
|
|
1139
|
+
# 120 #
|
|
1140
|
+
rdm1[:nocc, nocc:] -= 2 * einsum('iab,A,Iiab->IA', L2, R1, t2_ccee, optimize = einsum_type)
|
|
1141
|
+
rdm1[:nocc, nocc:] += einsum('iab,A,Iiba->IA', L2, R1, t2_ccee, optimize = einsum_type)
|
|
1142
|
+
rdm1[:nocc, nocc:] += 4 * einsum('iab,a,IiAb->IA', L2, R1, t2_ccee, optimize = einsum_type)
|
|
1143
|
+
rdm1[:nocc, nocc:] -= 2 * einsum('iab,a,iIAb->IA', L2, R1, t2_ccee, optimize = einsum_type)
|
|
1144
|
+
rdm1[:nocc, nocc:] -= 2 * einsum('iab,b,IiAa->IA', L2, R1, t2_ccee, optimize = einsum_type)
|
|
1145
|
+
rdm1[:nocc, nocc:] += einsum('iab,b,iIAa->IA', L2, R1, t2_ccee, optimize = einsum_type)
|
|
1146
|
+
|
|
1147
|
+
# 021 #
|
|
1148
|
+
rdm1[:nocc, nocc:] -= einsum('a,Iab,ijbc,ijAc->IA', L1, R2,
|
|
1149
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1150
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,Iab,ijbc,jiAc->IA',
|
|
1151
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1152
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,Ibc,ijAa,jibc->IA',
|
|
1153
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1154
|
+
rdm1[:nocc, nocc:] -= einsum('a,iaA,ijbc,Ijbc->IA', L1, R2,
|
|
1155
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1156
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iaA,ijbc,Ijcb->IA',
|
|
1157
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1158
|
+
rdm1[:nocc, nocc:] += einsum('a,iab,ijbc,IjAc->IA', L1, R2,
|
|
1159
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1160
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iab,ijbc,jIAc->IA',
|
|
1161
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1162
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iab,ijcb,IjAc->IA',
|
|
1163
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1164
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iab,ijcb,jIAc->IA',
|
|
1165
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1166
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,ibA,Ijca,ijcb->IA',
|
|
1167
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1168
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,ibc,IjAa,ijcb->IA',
|
|
1169
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1170
|
+
|
|
1171
|
+
rdm1[:nocc, nocc:] -= einsum('a,Iab,ijbc,ijAc->IA', L1, R2,
|
|
1172
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1173
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,Iab,ijbc,jiAc->IA',
|
|
1174
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1175
|
+
rdm1[:nocc, nocc:] += einsum('a,Iba,ijbc,ijAc->IA', L1, R2,
|
|
1176
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1177
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,Iba,ijbc,jiAc->IA',
|
|
1178
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1179
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,Ibc,ijAa,ijbc->IA',
|
|
1180
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1181
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,Ibc,ijAa,jibc->IA',
|
|
1182
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1183
|
+
rdm1[:nocc, nocc:] += einsum('a,iAa,ijbc,Ijbc->IA', L1, R2,
|
|
1184
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1185
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iAa,ijbc,Ijcb->IA',
|
|
1186
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1187
|
+
rdm1[:nocc, nocc:] -= einsum('a,iAb,Ijac,ijbc->IA', L1, R2,
|
|
1188
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1189
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iAb,Ijac,ijcb->IA',
|
|
1190
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1191
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iAb,Ijca,ijbc->IA',
|
|
1192
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1193
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iAb,Ijca,ijcb->IA',
|
|
1194
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1195
|
+
rdm1[:nocc, nocc:] -= einsum('a,iaA,ijbc,Ijbc->IA', L1, R2,
|
|
1196
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1197
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iaA,ijbc,Ijcb->IA',
|
|
1198
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1199
|
+
rdm1[:nocc, nocc:] += einsum('a,iab,ijbc,IjAc->IA', L1, R2,
|
|
1200
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1201
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iab,ijbc,jIAc->IA',
|
|
1202
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1203
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iab,ijcb,IjAc->IA',
|
|
1204
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1205
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iab,ijcb,jIAc->IA',
|
|
1206
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1207
|
+
rdm1[:nocc, nocc:] += einsum('a,ibA,Ijac,ijbc->IA', L1, R2,
|
|
1208
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1209
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,ibA,Ijac,ijcb->IA',
|
|
1210
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1211
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,ibA,Ijca,ijbc->IA',
|
|
1212
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1213
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,ibA,Ijca,ijcb->IA',
|
|
1214
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1215
|
+
rdm1[:nocc, nocc:] -= einsum('a,iba,ijbc,IjAc->IA', L1, R2,
|
|
1216
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1217
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iba,ijbc,jIAc->IA',
|
|
1218
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1219
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iba,ijcb,IjAc->IA',
|
|
1220
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1221
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iba,ijcb,jIAc->IA',
|
|
1222
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1223
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,ibc,IjAa,ijbc->IA',
|
|
1224
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1225
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,ibc,IjAa,ijcb->IA',
|
|
1226
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1227
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,ibc,jIAa,ijbc->IA',
|
|
1228
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1229
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,ibc,jIAa,ijcb->IA',
|
|
1230
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1231
|
+
|
|
1232
|
+
rdm1[:nocc, nocc:] += einsum('a,iab,ijbc,IjAc->IA', L1, R2,
|
|
1233
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1234
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iab,ijbc,jIAc->IA',
|
|
1235
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1236
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iab,ijcb,IjAc->IA',
|
|
1237
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1238
|
+
rdm1[:nocc, nocc:] -= einsum('a,iba,ijbc,IjAc->IA', L1, R2,
|
|
1239
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1240
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iba,ijbc,jIAc->IA',
|
|
1241
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1242
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iba,ijcb,IjAc->IA',
|
|
1243
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1244
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,ibc,IjAa,ijbc->IA',
|
|
1245
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1246
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,ibc,IjAa,ijcb->IA',
|
|
1247
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1248
|
+
|
|
1249
|
+
rdm1[:nocc, nocc:] -= einsum('a,iAb,Ijac,ijbc->IA', L1, R2,
|
|
1250
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1251
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iAb,Ijac,ijcb->IA',
|
|
1252
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1253
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,iAb,Ijca,ijbc->IA',
|
|
1254
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1255
|
+
rdm1[:nocc, nocc:] += einsum('a,iab,ijbc,IjAc->IA', L1, R2,
|
|
1256
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1257
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iab,ijbc,jIAc->IA',
|
|
1258
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1259
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,iab,ijcb,IjAc->IA',
|
|
1260
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1261
|
+
rdm1[:nocc, nocc:] -= 1/2 * einsum('a,ibc,IjAa,ijcb->IA',
|
|
1262
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1263
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,ibc,jIAa,ijcb->IA',
|
|
1264
|
+
L1, R2, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1265
|
+
|
|
1266
|
+
# 030 #
|
|
1267
|
+
rdm1[:nocc, nocc:] -= einsum('A,a,Ia->IA', L1, R1, t3_ce, optimize = einsum_type)
|
|
1268
|
+
rdm1[:nocc, nocc:] += 2 * einsum('a,a,IA->IA', L1, R1, t3_ce, optimize = einsum_type)
|
|
1269
|
+
rdm1[:nocc, nocc:] -= einsum('A,a,Iiab,ib->IA', L1, R1, t1_ccee,
|
|
1270
|
+
t2_ce, optimize = einsum_type)
|
|
1271
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('A,a,Iiba,ib->IA', L1,
|
|
1272
|
+
R1, t1_ccee, t2_ce, optimize = einsum_type)
|
|
1273
|
+
rdm1[:nocc, nocc:] += 2 * einsum('a,a,IiAb,ib->IA', L1, R1,
|
|
1274
|
+
t1_ccee, t2_ce, optimize = einsum_type)
|
|
1275
|
+
rdm1[:nocc, nocc:] -= einsum('a,a,iIAb,ib->IA', L1, R1, t1_ccee,
|
|
1276
|
+
t2_ce, optimize = einsum_type)
|
|
1277
|
+
rdm1[:nocc, nocc:] -= einsum('a,b,IiAb,ia->IA', L1, R1, t1_ccee,
|
|
1278
|
+
t2_ce, optimize = einsum_type)
|
|
1279
|
+
rdm1[:nocc, nocc:] += 1/2 * einsum('a,b,iIAb,ia->IA', L1,
|
|
1280
|
+
R1, t1_ccee, t2_ce, optimize = einsum_type)
|
|
1281
|
+
|
|
1282
|
+
############# block- ai
|
|
1283
|
+
# 120 #
|
|
1284
|
+
rdm1[nocc:, :nocc] -= einsum('Iab,a,ijbc,ijAc->AI', L2, R1,
|
|
1285
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1286
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('Iab,a,ijbc,jiAc->AI',
|
|
1287
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1288
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('Iab,c,ijab,jiAc->AI',
|
|
1289
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1290
|
+
rdm1[nocc:, :nocc] -= einsum('iaA,a,ijbc,Ijbc->AI', L2, R1,
|
|
1291
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1292
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iaA,a,ijbc,Ijcb->AI',
|
|
1293
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1294
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iaA,b,ijca,Ijcb->AI',
|
|
1295
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1296
|
+
rdm1[nocc:, :nocc] += einsum('iab,a,ijbc,IjAc->AI', L2, R1,
|
|
1297
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1298
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,a,ijbc,jIAc->AI',
|
|
1299
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1300
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,a,ijcb,IjAc->AI',
|
|
1301
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1302
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,a,ijcb,jIAc->AI',
|
|
1303
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1304
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,c,ijba,IjAc->AI',
|
|
1305
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1306
|
+
|
|
1307
|
+
rdm1[nocc:, :nocc] -= einsum('Iab,a,ijbc,ijAc->AI', L2, R1,
|
|
1308
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1309
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('Iab,a,ijbc,jiAc->AI',
|
|
1310
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1311
|
+
rdm1[nocc:, :nocc] += einsum('Iab,b,ijac,ijAc->AI', L2, R1,
|
|
1312
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1313
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('Iab,b,ijac,jiAc->AI',
|
|
1314
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1315
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('Iab,c,ijab,ijAc->AI',
|
|
1316
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1317
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('Iab,c,ijab,jiAc->AI',
|
|
1318
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1319
|
+
rdm1[nocc:, :nocc] += einsum('iAa,a,ijbc,Ijbc->AI', L2, R1,
|
|
1320
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1321
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iAa,a,ijbc,Ijcb->AI',
|
|
1322
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1323
|
+
rdm1[nocc:, :nocc] -= einsum('iAa,b,ijac,Ijbc->AI', L2, R1,
|
|
1324
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1325
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iAa,b,ijac,Ijcb->AI',
|
|
1326
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1327
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iAa,b,ijca,Ijbc->AI',
|
|
1328
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1329
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iAa,b,ijca,Ijcb->AI',
|
|
1330
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1331
|
+
rdm1[nocc:, :nocc] -= einsum('iaA,a,ijbc,Ijbc->AI', L2, R1,
|
|
1332
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1333
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iaA,a,ijbc,Ijcb->AI',
|
|
1334
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1335
|
+
rdm1[nocc:, :nocc] += einsum('iaA,b,ijac,Ijbc->AI', L2, R1,
|
|
1336
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1337
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iaA,b,ijac,Ijcb->AI',
|
|
1338
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1339
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iaA,b,ijca,Ijbc->AI',
|
|
1340
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1341
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iaA,b,ijca,Ijcb->AI',
|
|
1342
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1343
|
+
rdm1[nocc:, :nocc] += einsum('iab,a,ijbc,IjAc->AI', L2, R1,
|
|
1344
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1345
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,a,ijbc,jIAc->AI',
|
|
1346
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1347
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,a,ijcb,IjAc->AI',
|
|
1348
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1349
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,a,ijcb,jIAc->AI',
|
|
1350
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1351
|
+
rdm1[nocc:, :nocc] -= einsum('iab,b,ijac,IjAc->AI', L2, R1,
|
|
1352
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1353
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,b,ijac,jIAc->AI',
|
|
1354
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1355
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,b,ijca,IjAc->AI',
|
|
1356
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1357
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,b,ijca,jIAc->AI',
|
|
1358
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1359
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,c,ijab,IjAc->AI',
|
|
1360
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1361
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,c,ijab,jIAc->AI',
|
|
1362
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1363
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,c,ijba,IjAc->AI',
|
|
1364
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1365
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,c,ijba,jIAc->AI',
|
|
1366
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1367
|
+
|
|
1368
|
+
rdm1[nocc:, :nocc] += einsum('iab,a,ijbc,IjAc->AI', L2, R1,
|
|
1369
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1370
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,a,ijbc,jIAc->AI',
|
|
1371
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1372
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,a,ijcb,IjAc->AI',
|
|
1373
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1374
|
+
rdm1[nocc:, :nocc] -= einsum('iab,b,ijac,IjAc->AI', L2, R1,
|
|
1375
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1376
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,b,ijac,jIAc->AI',
|
|
1377
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1378
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,b,ijca,IjAc->AI',
|
|
1379
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1380
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,c,ijab,IjAc->AI',
|
|
1381
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1382
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,c,ijba,IjAc->AI',
|
|
1383
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1384
|
+
|
|
1385
|
+
rdm1[nocc:, :nocc] -= einsum('iAa,b,ijac,Ijbc->AI', L2, R1,
|
|
1386
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1387
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iAa,b,ijac,Ijcb->AI',
|
|
1388
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1389
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iAa,b,ijca,Ijbc->AI',
|
|
1390
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1391
|
+
rdm1[nocc:, :nocc] += einsum('iab,a,ijbc,IjAc->AI', L2, R1,
|
|
1392
|
+
t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1393
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,a,ijbc,jIAc->AI',
|
|
1394
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1395
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,a,ijcb,IjAc->AI',
|
|
1396
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1397
|
+
rdm1[nocc:, :nocc] -= 1/2 * einsum('iab,c,ijba,IjAc->AI',
|
|
1398
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1399
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('iab,c,ijba,jIAc->AI',
|
|
1400
|
+
L2, R1, t1_ccee, t1_ccee, optimize = einsum_type)
|
|
1401
|
+
|
|
1402
|
+
# 021 #
|
|
1403
|
+
rdm1[nocc:, :nocc] -= 2 * einsum('A,iab,Iiab->AI', L1, R2, t2_ccee, optimize = einsum_type)
|
|
1404
|
+
rdm1[nocc:, :nocc] += einsum('A,iab,Iiba->AI', L1, R2, t2_ccee, optimize = einsum_type)
|
|
1405
|
+
rdm1[nocc:, :nocc] += 4 * einsum('a,iab,IiAb->AI', L1, R2, t2_ccee, optimize = einsum_type)
|
|
1406
|
+
rdm1[nocc:, :nocc] -= 2 * einsum('a,iab,iIAb->AI', L1, R2, t2_ccee, optimize = einsum_type)
|
|
1407
|
+
rdm1[nocc:, :nocc] -= 2 * einsum('a,iba,IiAb->AI', L1, R2, t2_ccee, optimize = einsum_type)
|
|
1408
|
+
rdm1[nocc:, :nocc] += einsum('a,iba,iIAb->AI', L1, R2, t2_ccee, optimize = einsum_type)
|
|
1409
|
+
|
|
1410
|
+
# 030 #
|
|
1411
|
+
rdm1[nocc:, :nocc] -= einsum('a,A,Ia->AI', L1, R1, t3_ce, optimize = einsum_type)
|
|
1412
|
+
rdm1[nocc:, :nocc] += 2 * einsum('a,a,IA->AI', L1, R1, t3_ce, optimize = einsum_type)
|
|
1413
|
+
rdm1[nocc:, :nocc] -= einsum('a,A,Iiab,ib->AI', L1, R1, t1_ccee,
|
|
1414
|
+
t2_ce, optimize = einsum_type)
|
|
1415
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('a,A,Iiba,ib->AI', L1,
|
|
1416
|
+
R1, t1_ccee, t2_ce, optimize = einsum_type)
|
|
1417
|
+
rdm1[nocc:, :nocc] += 2 * einsum('a,a,IiAb,ib->AI', L1, R1,
|
|
1418
|
+
t1_ccee, t2_ce, optimize = einsum_type)
|
|
1419
|
+
rdm1[nocc:, :nocc] -= einsum('a,a,iIAb,ib->AI', L1, R1, t1_ccee,
|
|
1420
|
+
t2_ce, optimize = einsum_type)
|
|
1421
|
+
rdm1[nocc:, :nocc] -= einsum('a,b,IiAa,ib->AI', L1, R1, t1_ccee,
|
|
1422
|
+
t2_ce, optimize = einsum_type)
|
|
1423
|
+
rdm1[nocc:, :nocc] += 1/2 * einsum('a,b,iIAa,ib->AI', L1,
|
|
1424
|
+
R1, t1_ccee, t2_ce, optimize = einsum_type)
|
|
1425
|
+
return rdm1
|
|
1426
|
+
|
|
915
1427
|
|
|
916
1428
|
def compute_dyson_mo(myadc):
|
|
917
1429
|
|
|
@@ -1000,24 +1512,28 @@ class RADCEA(radc.RADC):
|
|
|
1000
1512
|
self.with_df = adc.with_df
|
|
1001
1513
|
self.compute_properties = adc.compute_properties
|
|
1002
1514
|
self.approx_trans_moments = adc.approx_trans_moments
|
|
1003
|
-
|
|
1004
|
-
self.U = None
|
|
1005
|
-
self.P = None
|
|
1006
|
-
self.X = None
|
|
1515
|
+
|
|
1007
1516
|
self.evec_print_tol = adc.evec_print_tol
|
|
1008
1517
|
self.spec_factor_print_tol = adc.spec_factor_print_tol
|
|
1009
1518
|
|
|
1519
|
+
self.E = adc.E
|
|
1520
|
+
self.U = adc.U
|
|
1521
|
+
self.P = adc.P
|
|
1522
|
+
self.X = adc.X
|
|
1523
|
+
|
|
1010
1524
|
kernel = radc.kernel
|
|
1011
1525
|
get_imds = get_imds
|
|
1012
1526
|
matvec = matvec
|
|
1013
1527
|
get_diag = get_diag
|
|
1014
1528
|
get_trans_moments = get_trans_moments
|
|
1015
|
-
renormalize_eigenvectors = renormalize_eigenvectors
|
|
1016
1529
|
get_properties = get_properties
|
|
1530
|
+
|
|
1531
|
+
renormalize_eigenvectors = renormalize_eigenvectors
|
|
1532
|
+
analyze = analyze
|
|
1017
1533
|
analyze_spec_factor = analyze_spec_factor
|
|
1018
1534
|
analyze_eigenvector = analyze_eigenvector
|
|
1019
|
-
analyze = analyze
|
|
1020
1535
|
compute_dyson_mo = compute_dyson_mo
|
|
1536
|
+
make_rdm1 = make_rdm1
|
|
1021
1537
|
|
|
1022
1538
|
def get_init_guess(self, nroots=1, diag=None, ascending=True):
|
|
1023
1539
|
if diag is None :
|