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CHANGELOG.md

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Version 1.8.7 LTS update (2018-03-25):

  • Bump up SO version from 2 to 3

Version 1.8.6 LTS update (2018-03-16):

  • Set initial guess to an ROHF determinant (for @quanp)

Version 1.8.5 LTS update (2018-01-18):

  • Fix build; bump up required CMake (thanks @quanp)

Version 1.8.4 LTS update (2017-05-23):

  • MOLCAS state average CASPT2 interface (thanks @quanp)
  • Update build system for psi4 (thanks @loriab)

Version 1.8.3 LTS update (2016-11-15):

  • Custom orbital reordering for MOLCAS interface
  • Fix building PyCheMPS2 (thanks @loriab)

Version 1.8.2 LTS update (2016-10-26):

  • Fix PyCheMPS2 build

Version 1.8.1 LTS update (2016-10-25):

  • MPS checkpoint for MOLCAS interface
  • Fiedler order checkpoint for MOLCAS interface

Version 1.8 LTS (2016-08-24):

  • Fix slow convergence linear Davidson algorithm
  • Fix MPI bug binary
  • MOLCAS interface binary (2-RDM, 3-RDM, and F.4-RDM dump)
  • Fortran example to read in CASPT2 intermediates for MOLCAS

Version 1.7.3 (2016-07-14):

  • DMRG workshop in sphinx documentation

Version 1.7.2 (2016-07-07):

  • Rotate molden files with DMRG-SCF unitary from executable

Version 1.7.1 (2016-06-29):

  • Global reordering of the active space orbitals (mixing irreps) based on Fiedler vector of the exchange matrix
  • Davidson algorithm for linear systems (for CASPT2)

Version 1.7 (2016-05-24):

  • Class ConjugateGradient
  • Class TensorOperator
  • Class ThreeDM: DMRG 3-RDM in O(L^4 D^3 + L^6 D^2)
  • Class Cumulant: Cumulant reconstruction of the DMRG 4-RDM
  • Class CASPT2: Internally contracted CASPT2
  • Class Molden: Rotate molpro/psi4 molden to CAS orbitals
  • Class Excitation: Build |1> = ( b + a * ( E_ij + E_ji )) |0>
  • Part of DMRG 4-RDM via DMRG::Symm4RDM
  • DMRG sweeps after RDM calculation allowed
  • FCI 3-RDM in FCI::Fill3RDM
  • FCI 4-RDM in FCI::Fill4RDM
  • FCI diagonal 4-RDM in FCI::Diag4RDM
  • FCI 4-RDM contraction with Fock operator in FCI::Fock4RDM
  • Blockwise ERI rotations with DMRGSCFrotations using disk
  • Update binary for DMRG-CASPT2
  • Break API: bump up SO version
  • Deprecate TwoDMstorage class
  • Deprecate TensorDiag class
  • Deprecate TensorSwap class
  • Deprecate TensorS0Abase class
  • Deprecate TensorS1Bbase class
  • Deprecate TensorF0Cbase class
  • Deprecate TensorF1Dbase class
  • Deprecate TensorA class
  • Deprecate TensorB class
  • Deprecate TensorC class
  • Deprecate TensorD class

Version 1.6 (2015-08-26):

  • Disk i/o improvements with HDF5's hyperslab
  • Performance counters in DMRG class
  • Faster preconditioner FCI Green's function solver
  • Bug fix FCIDUMP read-in
  • chemps2 binary
  • manpage for binary

Version 1.5 (2015-06-18):

  • DMRG-CI plugin pyscf
  • DMRG-SCF plugin psi4 (official release for psi4)
  • Fix bug small electron number FCI class
  • FCIDUMP file support
  • Sphinx documentation
  • DMRG class supports 4-fold permutation symmetry (i.o. 8-fold)
  • Hybrid MPI & OpenMP for DMRG + 2-RDM (not for DMRG-SCF yet)

Version 1.4 (2014-11-23):

  • 2-RDM storage class
  • Optimization OpenMP over symmetry blocks Heff
  • DIIS acceleration DMRG-SCF
  • Two-orbital mutual information and correlation functions
  • Augmented Hessian NR Edmiston-Ruedenberg orbital localization
  • PyCheMPS2: python interface to libchemps2
  • FCI Green's function solver
  • State-averaged DMRG-SCF

Version 1.0 (2014-04-08):

  • Initial release