Commits · 926d68ba063dfbca2dcf3aa6ce9ebb8a429a4239 · nomad-lab / parser-quantum-espresso · GitLab

04 Dec, 2017 7 commits
- map B3LYP with EXX_FRACTION==0 to GGA_XC_B3LYP_x_qe · 926d68ba
  Henning Glawe authored Dec 04, 2017
  
  926d68ba
- fix typos · 09ce24af
  Henning Glawe authored Dec 04, 2017
  
  09ce24af
- put _x_qe as suffix in functional names · c21a0254
  Henning Glawe authored Dec 04, 2017
  
  c21a0254
- adapt GAU-PBE solution to HSE06 · dada447d
  Henning Glawe authored Dec 04, 2017
  
  dada447d
- fix indent · 342d850f
  Henning Glawe authored Dec 04, 2017
  
  342d850f
- finish Gau-PBE settings · d4d6d7da
  Henning Glawe authored Dec 04, 2017
  
  d4d6d7da
- implement shortcut/override mechanism (e.g. for hybrids) · 2d3d8619
  Henning Glawe authored Dec 04, 2017
  
  2d3d8619
03 Dec, 2017 7 commits
- clarify/document translate_qe_xc_num · e2c8e77a
  Henning Glawe authored Dec 03, 2017
  
  e2c8e77a
- rename key 'xc_terms_subtract' to 'xc_terms_remove' · 321a3ea0
  Henning Glawe authored Dec 03, 2017
  
  321a3ea0
- rename apply_terms_subtract() to apply_terms_remove() · 8478c00d
  Henning Glawe authored Dec 03, 2017
  
  8478c00d
- rename xc_data_subtract to xc_data_remove · 187e9621
  Henning Glawe authored Dec 03, 2017
  
  187e9621
- update vdw-rvv10 functional setting: x_qe_VDW_RVV10 -> VDW_C_RVV10-GGA_C_PBE · aa7717d5
  Henning Glawe authored Dec 03, 2017
  
  aa7717d5
- update vdw-df2 functional setting: x_qe_VDW_DF2 -> VDW_C_DF2-LDA_C_PW · 646e18bd
  Henning Glawe authored Dec 03, 2017
  
  646e18bd
- update vdw-df1 functional setting: x_qe_VDW_DF1 -> VDW_C_DF1-LDA_C_PW · 3aef68ec
  Henning Glawe authored Dec 03, 2017
  
  3aef68ec
01 Dec, 2017 2 commits
- compute XC_functional string representation · 071ba2b9
  Henning Glawe authored Dec 01, 2017
  
  071ba2b9
- clarify sort order · e3dc90f7
  Henning Glawe authored Dec 01, 2017
  
  e3dc90f7
30 Nov, 2017 24 commits
- remove LDA_X and LDA_C_PW from tb09 · 3639e7ca
  Henning Glawe authored Nov 30, 2017
  
  3639e7ca
- remove LDA_C_PW from 'new' tpss · 8056b26b
  Henning Glawe authored Nov 30, 2017
  
  8056b26b
- remove 0.871*LDA_C_LYP from x3lp grad corr. · f90e2d25
  Henning Glawe authored Nov 30, 2017
  
  f90e2d25
- remove LDA_C_PW from q2dc · 0df23993
  Henning Glawe authored Nov 30, 2017
  
  0df23993
- fix typo · 5e608541
  Henning Glawe authored Nov 30, 2017
  
  5e608541
- remove LDA_C_PW from "old" tb09 · f7ebd79d
  Henning Glawe authored Nov 30, 2017
  
  f7ebd79d
- remove LDA_C_PW from "old" pbe gradient correction · c6739340
  Henning Glawe authored Nov 30, 2017
  
  c6739340
- remove LDA_C_PW from pbesol gradient correction · e1e9f5bb
  Henning Glawe authored Nov 30, 2017
  
  e1e9f5bb
- remove 0.81*LDA_C_LYP from b3lp gradient correction · bbfffdf2
  Henning Glawe authored Nov 30, 2017
  
  bbfffdf2
- remove LDA_C_PW from tpss meta-gga gradient correction · 13feb090
  Henning Glawe authored Nov 30, 2017
  
  13feb090
- remove 'LDA_C_PW' from pbc · 33fc0435
  Henning Glawe authored Nov 30, 2017
  
  33fc0435
- remove LDA_C_LYP from blyp · 5e5c1b31
  Henning Glawe authored Nov 30, 2017
  
  5e5c1b31
- remove LDA_C_PW from ggc/pw91 · b4a029ac
  Henning Glawe authored Nov 30, 2017
  
  b4a029ac
- remove LDA_C_PW from p86 · 18cbbd2d
  Henning Glawe authored Nov 30, 2017
  
  18cbbd2d
- set LDA_X for x3lp gradient exchange correction according to qe5.4 source · 54c40077
  Henning Glawe authored Nov 30, 2017
  
  54c40077
- set weights in x3lp gradient exchange correction according to qe5.4 source · 409579f4
  Henning Glawe authored Nov 30, 2017
  
  409579f4
- remove LDA_X from cx13 · 397bf9d8
  Henning Glawe authored Nov 30, 2017
  
  397bf9d8
- remove LDA_X from ob86, evx and b86r · 806fdd82
  Henning Glawe authored Nov 30, 2017
  
  806fdd82
- remove LDA_X from optb88 · f6f3e61c
  Henning Glawe authored Nov 30, 2017
  
  f6f3e61c
- remove LDA_X from b86b · 384278b2
  Henning Glawe authored Nov 30, 2017
  
  384278b2
- remove LDA_X from pw86 · bba553ff
  Henning Glawe authored Nov 30, 2017
  
  bba553ff
- remove LDA_X from gaup · 2cd46073
  Henning Glawe authored Nov 30, 2017
  
  2cd46073
- gau-pbe is a hybrid, so set name and parameters accordingly · a0b60aa8
  Henning Glawe authored Nov 30, 2017
  
  a0b60aa8
- remove LDA_X from q2dx · c9b1ea48
  Henning Glawe authored Nov 30, 2017
  
  c9b1ea48