susilehtola/erkale

Issues

• Unitary optimized PM localization on largely conjugated systems

  #91 opened 2 months ago by FreemanTheMaverick
  3

• Confusion about SAP as initial guess

  #88 opened a year ago by FreemanTheMaverick
  4

• Error in localization run

  #83 opened a year ago by theonov13
  0

• Can Erkale compute in sutuations when free electrons/ions are involved ?

  #75 opened 2 years ago by yurivict
  5

• Fix meta-GGA laplacian forces

  #72 opened 3 years ago by susilehtola
  0

• Realtivistic Hamiltonians in Erkale?

  #61 opened 4 years ago by chrinide
  1

• Realtivistic Hamiltonians in Erkale?

  #60 opened 4 years ago by chrinide
  1

• Why is energy computation in Erkale slower than in NWChem?

  #58 opened 4 years ago by yurivict
  1

• How to compile the contrib code in erkale?

  #52 opened 5 years ago by chrinide
  2

• undefined reference to `settings'

  #51 opened 5 years ago by yurivict
  1

• [questions]

  #48 opened 5 years ago by yurivict
  5

• The manual doesn't really explain how to visualize orbitals in Avogadro

  #49 opened 5 years ago by yurivict
  1

• Computation results are printed to the standard output

  #44 opened 6 years ago by yurivict
  1

• Exceptions cause program to abort and never print their error messages

  #40 opened 6 years ago by yurivict
  7

• ctest fail with gcc 6.4.0 intel mkl 2018 Ubuntu 18.04

  #18 opened 6 years ago by pistack
  17

• Some tests fail/hang on FreeBSD

  #29 opened 6 years ago by yurivict
  29

• erkale_bastool doesn't have a suffix in the pareallel build

  #30 opened 6 years ago by yurivict
  3

• Buile errors: undefined reference to `wrapper_ddot_', etc

  #28 opened 6 years ago by yurivict
  8

• Significant differences between output from tests and reference data.

  #9 opened 6 years ago by jjlow
  7

• Compilation error using GCC 6.3.1

  #8 opened 7 years ago by berquist
  7

• compilation error

  #6 opened 8 years ago by lucamontana
  1

• Misprint in compile.sh

  #7 opened 8 years ago by vladislavivanistsev
  1

• Problem Checking out source from svn on windows!

  #3 opened 9 years ago by GoogleCodeExporter
  1

• Fails to build against libint-2.0.5

  #5 opened 9 years ago by Reinis
  1

• Compiling the co-optimize.cpp code

  #4 opened 9 years ago by GoogleCodeExporter
  1

• Geometry optimizations aborts after first iteration

  #2 opened 9 years ago by GoogleCodeExporter
  3

• dense linear algebra suggestions

  #1 opened 9 years ago by GoogleCodeExporter
  4