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2  What's New in PySCF 1.6
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4
5This article lists new features in PySCF 1.6.
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7
8Relase highlights
9=================
10
11New features:
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13* DFT-D3 interface
14* semi_incore ao2mo transformation
15* PBC k-point SCF stability analysis
16* PBC KUCCSD
17* PBC EOM-IP/EA-KRCCSD
18* PBC EOM-IP/EA-KUCCSD
19* X2C-UKS (LDA functional only)
20* PBC gamma point ROHF/ROKS and GKS
21* PBC KROHF/KROKS and KGKS for k-point sampling
22* DFT Coulomb and XC integrals with multigrid
23* Periodic UCCSD with k-point sampling
24* perturbative DMRG method
25* Interface to Cornell SHCI
26* PBC dipole memont and Makov-Payne correction
27* Overlap of two CISD wavefunctions
28* EFG and Mossbauer spectroscopy of crystal and molecule
29* Molecular magnetizability for HF and DFT
30* ddCOSMO and ddPCM for MCSCF, MP, CI and CC methods
31* Non-relativistic static and dynamic polarizability and hyper-polarizability tensor
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33
34Improvements:
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36* Linear dependency threshold of qr decomposition in davidson solver
37* Optimized KUCCSD, EOM-KUCCSD performance
38* numint performance (eval_rho, eval_mat)
39* Energy cutoff estimation
40* The treatment of HF exchange in PBC system when calling PBC MP2, CISD, CCSD code
41* Convergence performance of KCCSD iterations for low-dimension systems
42* CCSD convergency for 2D-PBC AFTDF, GDF and MDF methods
43* Integral transformation performance in GW
44* Molden parser to handel UHF orbitals
45* IO performance of pbc.GDF initialization
46* Default linear dependence treatment in GDF to improve accuracy
47* The memory usage for a large number of MM particles (issue #193)
48
49
50Bugfix:
51
52* hasattr issue for attributes with @property
53* DDCOSMO wrapper and kernel function
54* Num eletrons bug in PBC smearing function for custom systems
55* return value of NPTaggedArray ufunc (returning np array now)
56* PBC density fitting dimension error caused by numerical noise when handling linear dependency
57* Parsers for molpro basis and gaussian basis
58* Selected-CI returned data type
59* Complex density in pbc.get_j function
60* Get_fermi in KHF and KUHF
61* Execute call in dmrgci
62* Directories and paths in dmrgci
63* Read of 3-pdm and 4-pdm produced by block-1.5
64* Initialization wrapper in pbc.scf.__init__
65* Complex density in pbc.get_j function
66* Initial guess of KROHF method
67* PBC get_jk interface when calling molecular MCSCF with pbc scf object
68* keyword argument with_df of pbc.dft density_fit wrapper
69* OpenMP race condition in FCI solver
70* Undefined HDF5 dataset in PBC MDF initialization
71* TD-KRHF vind function
72* SCF hessian
73* interface between DMRG-CI and DMRG-NEVPT2. Making DMRG-NEVPT2 read Block code settings in DMRG-CI.
74* Dimension error in pbc.fftdf.get_jk for KUHF density matrix
75* pbc.mpicc for keyword frozen
76* Periodic pseudopotential calculations with ghost atoms
77* get_jk prescreen for non-hermitian density matrices.
78* Inaccurate estimation of memory usage in ccsd rdm.
79* Frozen orbital EA-EOM-KRCCSD
80* IOError due to 4GB chunk size limit in HDF5 library
81* Selected-ci 2-particle density matrices for two electron systems
82* Frozen orbitals in MCSCF canonicalization
83* Dimension error when initializing DF-CCSD integral tensor
84* EOM-EE-UCCSD initial guess and intermediates (issue #199)
85* mpi ip/eaccsd w/ frozen orbitals
86* the tdscf.get_nto function when mol.symmetry is enabled (issue #196)
87* the interface between QMMM wrapper and the gradients of post-HF methods
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89
90
91API changes
92===========
93
94* The data structure of TDDFT X, Y response amplitudes were updated.  The old
95  data structure was viewed as the first-order orbital response coefficients
96  thus encoded as X[nvir,nocc], where column indices correspond to the orbital
97  indices. New data structure was in line with the data structure of CI/CC
98  single excitation amplitudes. Its shape is X[nocc,nvir]. For PBC systems, the
99  data structure of X(Y) amplitudes are X[nkpts,nocc,nvir].
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