qcscine/qcmaquis

Issues

• Error in dmrginit.py with high symmetry

  #29 opened 17 days ago by i-gianni
  2

• Improve integration with MOLCAS

  #28 opened a month ago by kszenes
  0

• Update shebang line in python script(s)

  #26 opened 3 months ago by Jellby
  2

• Empty transition 1 particle density matrix

  #24 opened 5 months ago by i-gianni
  1

• OpenMOLCAS interface compilation error

  #25 opened 5 months ago by lorisercole
  5

• inquiry of mutual information plot

  #23 opened 5 months ago by zhaivanczha
  2

• Failed compilation on G++ 11.3

  #15 opened 6 months ago by adam-grofe
  7

• "Non-zero return code" after DMRG-SCF

  #22 opened 8 months ago by dmrg-learner
  2

• Parallel DMRG-SCF via pymolcas

  #21 opened 8 months ago by dmrg-learner
  2

• Compilation issue

  #20 opened 8 months ago by Kalpa08
  1

• Energy does not depend on max_bond_dimension in 011.input?

  #19 opened 8 months ago by dmrg-learner
  2

• Make cannot complete

  #12 opened 2 years ago by dmrg-learner
  15

• Missing pyalps module

  #18 opened 10 months ago by i-gianni
  1

• Issue with the GSL library

  #17 opened a year ago by aoleynichenko
  0

• Clarification on RDMs storage

  #16 opened a year ago by i-gianni
  2

• OpenMolcas DMRGSCF starting orbitals

  #14 opened a year ago by wjc404
  2

• QCMaquis compilation issue

  #11 opened 2 years ago by valerie-vallet
  1

• Problem setting up AutoCAS

  #9 opened 2 years ago by westrangeloops
  3

• Multithreading Issue with Random Guess

  #10 opened 2 years ago by v-adamgrofe
  3

• analytical SA-DMRG-SCF gradients

  #8 opened 2 years ago by lijingbai2009
  0

• What are the HDF5 version and feature requirements of QCMaquis?

  #7 opened 2 years ago by TiborGY
  0

• What are the

  #6 opened 2 years ago by TiborGY
  0

• Building the OpenMOLCAS interface fails due to missing GlobalArrays headers/libraries detection

  #5 opened 3 years ago by behnle
  3

• make the integer kind of the Fortran interface code dependent on the CMake option LAPACK_64_BIT

  #4 opened 3 years ago by stknecht
  0

• MKL DSYEVD error when running with twosite_truncation=heev

  #2 opened 4 years ago by 1234zou
  14

• Explanation of different sweep types?

  #3 opened 4 years ago by ErnDLar
  5

• How to install this qcmaquis with OpenMolcas?

  #1 opened 4 years ago by 1234zou
  2