1*************************** 2 What's New in PySCF 1.6 3*************************** 4 5This article lists new features in PySCF 1.6. 6 7 8Relase highlights 9================= 10 11New features: 12 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 32 33 34Improvements: 35 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 88 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]. 100 101 102