Commits · 558e3d3fd413dc078b843aa961c80e404ba792bf · nomad-lab / parser-quantum-espresso

06 Feb, 2020 1 commit
- Further updates related to gitlab bug #269 · 558e3d3f
  temok-mx authored Feb 06, 2020
  
  558e3d3f
04 Feb, 2020 2 commits
- QuantumEspressoXC.py:further cleanup · 5b601b99
  temok-mx authored Feb 04, 2020
  
  5b601b99
- Updates to QuantumEspressoXC to include newest XC funcitonals in v6.5 · b2e31a71
  temok-mx authored Feb 04, 2020
  
  b2e31a71
09 Aug, 2019 1 commit
- Simple fix of xc number index notation parsing (without missing spaces). · 448343c3
  Markus Scheidgen authored Aug 09, 2019
  
  448343c3
13 Feb, 2019 1 commit
- Modified Quantum Espresso for Nomad-FAIRD. · acdd533b
  Daniel Speckhard authored Feb 13, 2019
  
  acdd533b
08 Dec, 2017 1 commit

remove suffix _x_qe from xc functionals · 70bb9c2c

Henning Glawe authored Dec 08, 2017

definitions of all 5.4 xc functionals have been added to NOMAD common
https://gitlab.mpcdf.mpg.de/nomad-lab/nomad-meta-info/wikis/metainfo/XC-functional

70bb9c2c

05 Dec, 2017 3 commits
- make separator in xc string representation configurable · b994cce6
  Henning Glawe authored Dec 05, 2017
  
  b994cce6
- keep B3LYP with EXX_FRACTION==0 as it is (already valid according to metaInfo standard) · 49727393
  Henning Glawe authored Dec 05, 2017
```
effectively reverts 926d68ba
```
  49727393
- clarify by introducing GGA_C_B3LYP_x_qe · d46330b9
  Henning Glawe authored Dec 05, 2017
  
  d46330b9
04 Dec, 2017 8 commits
- fix some more indents · 32c86afd
  Henning Glawe authored Dec 04, 2017
  
  32c86afd
- 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 14 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