Commits · 187e9621d92e17b04fa1b4fee04dba2182cd1d63 · nomad-lab / parser-quantum-espresso · GitLab

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03 Dec, 2017 4 commits
- 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 25 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
- remove LDA_X from sogga · d4db3123
  Henning Glawe authored Nov 30, 2017
  
  d4db3123
29 Nov, 2017 9 commits
- remove LDA_X from GGA_X_C09X · ea66c49c
  Henning Glawe authored Nov 29, 2017
  
  ea66c49c
- speculatively remove LDA_X in MGGA_X_TB09 · bbea066b
  Henning Glawe authored Nov 29, 2017
  
  bbea066b
- assume LDA_X to be part of GGA_X_RPW86 · 69b9dc1f
  Henning Glawe authored Nov 29, 2017
  
  69b9dc1f
- remove LDA_X from HSE06 · aa45a73a
  Henning Glawe authored Nov 29, 2017
  
  aa45a73a
- remove LDA_X from HSE06 · ef04757d
  Henning Glawe authored Nov 29, 2017
  
  ef04757d
- remove LDA_X from GGA_X_WC · eebcb64b
  Henning Glawe authored Nov 29, 2017
  
  eebcb64b
- remove LDA_X from GGA_X_PBE_SOL · 7d7f947f
  Henning Glawe authored Nov 29, 2017
  
  7d7f947f
- remove LDA_X from b3lyp · fea7c9d1
  Henning Glawe authored Nov 29, 2017
  
  fea7c9d1
- eliminate dft_exchange_fraction · c77844b0
  Henning Glawe authored Nov 29, 2017
  
  c77844b0