block-hczhai/block2-preview

Issues

• Complex number in Hamiltonian

  #136 opened 3 months ago by cfengno1
  0

• Calculation of orbital entropies using MPS

  #131 opened 3 months ago by tikimtikim
  1

• Question: Is there Multistate NEVPT2 (or QDNEVPT2), MS-CASPT2 functionalities in block2 for PySCF interface?

  #132 opened 3 months ago by JangidBhavnesh
  2

• AMD AOCL-LAPACK (libflame) compatibility

  #133 opened 3 months ago by ZuweiWang
  3

• CPU usage on cluster

  #129 opened 3 months ago by Shovan-Physics
  9

• Intel MKL Error

  #128 opened 4 months ago by Shovan-Physics
  5

• nan values in two-orbital entropies

  #127 opened 4 months ago by aakunitsa
  5

• Relativistic DMRG failure with an odd number of electrons

  #125 opened 4 months ago by shivupa
  4

• compilation error with complex mode and gcc14

  #121 opened 5 months ago by h-larsson
  2

• TDDMRG vs TDDMRG++

  #120 opened 5 months ago by h-larsson
  5

• Changing basis to my MPS/MPO implementation

  #111 opened 5 months ago by dfelmanl
  2

• Extracting observables

  #114 opened 5 months ago by Shovan-Physics
  4

• Wrong energy for large site csf

  #113 opened 5 months ago by h-larsson
  5

• Custom Hamiltonian with SU(2) symmetry

  #110 opened 5 months ago by Shovan-Physics
  4

• Huge walltime for miniscule CPU Time

  #109 opened 6 months ago by HehnLukas
  1

• Error transforming SU2 to SZ mps

  #108 opened 6 months ago by ferupp
  2

• segfault in `driver.get_csf_coefficients`

  #106 opened 6 months ago by chillenb
  5

• Orbital ordering with pyscf

  #104 opened 6 months ago by HehnLukas
  2

• pdm traces

  #97 opened 7 months ago by mfdgroot
  1

• onepdms for SOC calc

  #95 opened 7 months ago by GuriTheoChem
  12

• NPDMs for SC-NEVPT2

  #72 opened a year ago by MihkuU
  11

• Segmentation fault when sampling determinants

  #94 opened 8 months ago by davidsousarj
  3

• driver.get_csf_coefficients outputs determinant coefficients inconsistent with FCI from pyscf

  #93 opened 8 months ago by aakunitsa
  2

• Question about mkl version

  #91 opened 8 months ago by chillenb
  1

• Segmentation fault with DMRG-SC-NEVPT2

  #90 opened 9 months ago by alarese
  4

• DMRGSCF with pyscf fails on mpirun with certain imports

  #89 opened 9 months ago by HehnLukas
  1

• Energy floats as MaxM increases

  #88 opened 9 months ago by white-in-black
  6

• DDMRG in dmrgscf

  #87 opened 9 months ago by JangidBhavnesh
  2

• Is -DLARGE_BOND=ON always needed?

  #81 opened 9 months ago by 1234zou
  18

• Cannot install python package on Windows or Apple ARM

  #82 opened 10 months ago by corbett5
  2

• Efficient way to run DMRG-FIC-MRCISD?

  #80 opened 10 months ago by 1234zou
  4

• forte

  #77 opened a year ago by chburger
  3

• exp(MPO)

  #59 opened a year ago by sunchong137
  2

• Problem with reproducing AFM correlation data.

  #75 opened a year ago by sunchong137
  2

• "RuntimeError: No job for this processor" error in DMRG-NEVPT2

  #74 opened a year ago by 1234zou
  6

• Using SZ mode with complex number

  #73 opened a year ago by henhans
  2

• Orbital ordering in pyblock2

  #71 opened a year ago by xsun21
  4

• block2-mpi installation on M1 Mac

  #69 opened a year ago by KAtalar
  4

• Loading of mps_info.bin sometimes fails

  #67 opened a year ago by cvjjm
  3

• Questions regarding inconsistent accuracy between pyblock2, dmrgscf, and block2main

  #68 opened a year ago by henhans
  4

• Question regarding the block2main input file for running complex FCIDUMP

  #66 opened a year ago by henhans
  1

• Integer overflow

  #65 opened a year ago by mfdgroot
  2

• How to get the MPS in the tensor form ?

  #64 opened a year ago by Dulsinea
  1

• How to deal with block getting trapped in too high states

  #63 opened a year ago by ppinski-hqs
  2

• Encountered some problems in actual calculations

  #61 opened a year ago by ChemChuan
  11

• [Question] spin-resolved density matrix from PySCF

  #58 opened a year ago by davidsousarj
  9

• infinite loop

  #62 opened a year ago by mfdgroot
  2

• Error importing block2

  #60 opened a year ago by davidsousarj
  9

• Available Spin-orbit formalism

  #57 opened a year ago by JangidBhavnesh
  1

• RASSCF in block2

  #56 opened a year ago by JangidBhavnesh
  4