Commits · master · Timothy Bergstresser / gnome-libinq · GitLab

Nov 12, 2024
- Merge branch 'stress_tensor' into 'master' · d1cf1925
  Xavier Andrade authored Nov 12, 2024
  d1cf1925
Nov 11, 2024
- Missing reduction for the electrostatic stress term. · c27c3b81
  Xavier Andrade authored Oct 23, 2024
  
  c27c3b81
- Add initial values for the stress tensor reductions. · 457de927
  Xavier Andrade authored Oct 22, 2024
  
  457de927
- Check the calculation of the stress tensor for the electron gas. This is working now. · d0b3bf07
  Xavier Andrade authored Oct 21, 2024
  
  d0b3bf07
- Remove the factor 2 that comes from occupations. · a06f0a14
  Xavier Andrade authored Oct 16, 2024
  
  a06f0a14
- The volume element was missing from the integrals. · 1295b2d3
  Xavier Andrade authored Oct 16, 2024
  
  1295b2d3
- Do not symmetrize the stress tensor. · 71c17998
  Xavier Andrade authored Oct 16, 2024
  
  71c17998
- Define a function to build the tensor from a 1D representation. · 87c89f64
  Xavier Andrade authored Oct 16, 2024
  
  87c89f64
- Move the kinetic stress to its own function. · 49130504
  Xavier Andrade authored Oct 16, 2024
  
  49130504
- Corrected not equal operator. This is not Fortran! · e21c6378
  Xavier Andrade authored Oct 16, 2024
  
  e21c6378
- Fix cuda compilation. · d1750156
  Xavier Andrade authored Oct 16, 2024
  
  d1750156
- Fix compilation of the gradient for field. · 39827e49
  Xavier Andrade authored Oct 15, 2024
  
  39827e49
- hypercubic is adding too much constness to the subarray reference · ccfa9247
  Alfredo Correa authored Oct 15, 2024
  
  ccfa9247
- Add a (non-compiling) implementation of the electrostatic stress. · 14ea9dac
  Xavier Andrade authored Oct 14, 2024
  
  14ea9dac
- Convert the gradient to cartesian to calculate the stress. · 90ff9a51
  Xavier Andrade authored Oct 07, 2024
  
  90ff9a51
- Save and load the stress in results. · 56478529
  Xavier Andrade authored Oct 07, 2024
  
  56478529
- Print the stress and pressure in results. · 44049e3e
  Xavier Andrade authored Oct 07, 2024
  
  44049e3e
- check result from finite difference, electrostatic term seems to be missing · 5c75a1d7
  Alfredo Correa authored Oct 07, 2024
  
  5c75a1d7
- calculate two volumes · 210a3b5a
  Alfredo Correa authored Oct 07, 2024
  
  210a3b5a
- Use a vector3 of vector3s for the stress. · fccbd35c
  Xavier Andrade authored Oct 07, 2024
  
  fccbd35c
- Add the stress to ground_state::results. · e04b6bc7
  Xavier Andrade authored Oct 07, 2024
  
  e04b6bc7
- Divide by the cell volume at the end, and symmetrize. · 8620eb6d
  Xavier Andrade authored Oct 07, 2024
  
  8620eb6d
- convert energy calculation into a function · 7cb683c1
  Alfredo Correa authored Oct 07, 2024
  
  7cb683c1
- reintroduce electron gas test to validate stress from finite differences · af7a6dff
  Alfredo Correa authored Oct 07, 2024
  
  af7a6dff
- Add links with the formulas for forces and stress. · eab29840
  Xavier Andrade authored Oct 07, 2024
  
  eab29840
- The diagonal XC term of the stress. · caaab6ec
  Xavier Andrade authored Oct 07, 2024
  
  caaab6ec
- Pass the energy to calculate the stress. · a4500075
  Xavier Andrade authored Oct 07, 2024
  
  a4500075
- Implementation of the kinetic energy part of the stress sensor. · 1e7ec3ea
  Xavier Andrade authored Oct 07, 2024
  
  1e7ec3ea
- Merge branch 'normalize_metric' into 'master' · 01d8a97d
  Xavier Andrade authored Nov 11, 2024
  01d8a97d
- Increase the number of SCF steps for the hybrid hydrogen local. · da5a4d5a
  Xavier Andrade authored Nov 11, 2024
  
  da5a4d5a
Oct 25, 2024
- Slight increase in tolerance for the hydrogen local test. · 9e70d9f8
  Xavier Andrade authored Oct 25, 2024
  
  9e70d9f8
Oct 23, 2024
- Tighten convergence for the hydrogen_local test. · 742eb088
  Xavier Andrade authored Oct 23, 2024
  
  742eb088
- Integrate the 2pi factor in the metric object instead of dividing every time. · 26307d95
  Xavier Andrade authored Oct 23, 2024
  
  26307d95
- Merge branch 'non_collin_nvxc_test' into 'master' · c3c8a83a
  Xavier Andrade authored Oct 23, 2024
  c3c8a83a
- Merge branch 'use_lambdas_for_gpu_reduce' into 'master' · a3b02171
  Xavier Andrade authored Oct 23, 2024
  a3b02171
- Merge branch 'add_init_value_to_reduce' into 'master' · c962fea9
  Xavier Andrade authored Oct 23, 2024
  c962fea9
- Use a lambda for the gpu::reduce in sum. · 714271d3
  Xavier Andrade authored Oct 22, 2024
  
  714271d3
- Use a lambda in the calculation of the local part of the forces. · da1b8820
  Xavier Andrade authored Oct 22, 2024
  
  da1b8820
- Use a lambda for the calculation of the non-local force. · 9e9c236f
  Xavier Andrade authored Oct 22, 2024
  
  9e9c236f
- Use a lambda in occ_sum. · 10f80f2f
  Xavier Andrade authored Oct 22, 2024
  
  10f80f2f