WagnerGroup/pyqmc

Issues

• GeminalJastrow missing testvalue_many

  #433 opened 3 months ago by willwheelera
  1

• Support batch optimization in linemin

  #429 opened 3 months ago by lkwagner
  2

• Question Regarding T-Moves Implementation in PyQMC

  #439 opened 7 months ago by eric-yu-zhu
  4

• a problem with 3-body Jastrow factor

  #432 opened 9 months ago by wangf44
  3

• ThreeBodyJastrow missing testvalue_many

  #435 opened 9 months ago by willwheelera
  0

• J3.py has no testvalue_many attribute

  #365 opened 9 months ago by nirvaank
  1

• sample_many should take a dictionary

  #430 opened 9 months ago by lkwagner
  0

• Defaults for OPTIMIZE recipe

  #334 opened 9 months ago by lkwagner
  1

• Significant increase in energy with wavefunction optimization

  #428 opened 9 months ago by kayahans
  5

• Attribute error in PeriodicConfigs object

  #425 opened 10 months ago by cychow2
  2

• Implement orbital evaluation

  #407 opened a year ago by willwheelera
  3

• distance function dist_i is confusing

  #406 opened a year ago by willwheelera
  1

• Abstract Base Classes for better documentation

  #418 opened a year ago by willwheelera
  0

• Read in single k-point wave functions

  #239 opened a year ago by lkwagner
  1

• Unexpected kpts property generated by RKS() leading to UnboundLocalError in determinant_tools.py

  #409 opened a year ago by cychow2
  0

• Conditional wave function package

  #408 opened a year ago by lkwagner
  0

• Implement ensemble excited state optimization from Entwistle et al

  #405 opened a year ago by willwheelera
  1

• compute variance

  #404 opened a year ago by willwheelera
  0

• New timestep algorithm?

  #403 opened a year ago by lkwagner
  1

• Documentation error

  #398 opened a year ago by lkwagner
  1

• [Question] Run VMC starting from CISD wavefunctions

  #386 opened 2 years ago by davidsousarj
  8

• Broken documentation

  #379 opened 2 years ago by lkwagner
  0

• Saving energy/overlap error bars in optimize_ortho.py

  #312 opened 2 years ago by kkleiner1
  2

• Averaging speed when running in parallel

  #274 opened 2 years ago by lkwagner
  3

• Read in CISD wave functions

  #241 opened 2 years ago by lkwagner
  1

• Correct Slater when the number of electrons per k-point varies.

  #292 opened 2 years ago by lkwagner
  0

• Extra evaluations of aos for updateinternals

  #324 opened 3 years ago by lkwagner
  1

• Check TBDM conjugates

  #337 opened 3 years ago by lkwagner
  1

• Questions about Ewald summation

  #323 opened 3 years ago by ley61
  2

• Add test for Ewald.energy_separated

  #283 opened 3 years ago by willwheelera
  2

• Add backflow module

  #322 opened 3 years ago by ley61
  3

• Preparing for 0.4.0

  #282 opened 3 years ago by lkwagner
  2

• Superposition wave function object

  #216 opened 3 years ago by lkwagner
  0

• Different restart and output files

  #246 opened 3 years ago by willwheelera
  1

• Parameterized tests

  #262 opened 4 years ago by lkwagner
  0

• Use pytest fixtures to improve testing speed

  #231 opened 4 years ago by lkwagner
  0

• Name change for energy.py and ewald.py

  #272 opened 4 years ago by lkwagner
  1

• Clean up imports and __init__.py

  #277 opened 4 years ago by lkwagner
  1

• GPU using cupy

  #215 opened 4 years ago by lkwagner
  3

• Optimization checks

  #254 opened 4 years ago by lkwagner
  1

• Slater determinant refactor

  #240 opened 4 years ago by lkwagner
  1

• testwf inconsistency

  #259 opened 4 years ago by lkwagner
  0

• tutorial.md : "h2o.hdf5" undefined

  #251 opened 4 years ago by sonalij3
  1

• Restore configs on restart

  #217 opened 4 years ago by willwheelera
  1

• Check into performance for large numbers of parameters -- maybe improve overlap matrix calculation

  #219 opened 4 years ago by lkwagner
  2

• Fix value() in multislater.py

  #236 opened 4 years ago by lkwagner
  0

• cache gradients in vmc and dmc

  #229 opened 4 years ago by lkwagner
  0

• Orthogonal optimization should equilibriate its configurations

  #222 opened 4 years ago by lkwagner
  0

• Occasional floating point exception in func3d.py

  #223 opened 4 years ago by lkwagner
  0

• na=0 causes a crash in default_jastrow.

  #203 opened 4 years ago by lkwagner
  0