Commits · 5e24b920954ba81a2d9059d442f825292d03cd49 · qbox / qbox-public

25 Jan, 2018 1 commit
- Cleanup ExchangeOperator · 5e24b920
  Francois Gygi committed Jan 25, 2018
  
  5e24b920 Browse Files
22 Jan, 2018 1 commit

RSH is implemented as a separate functional (so far).
New variables alpha_RSH, beta_RSH and mu_RSH are added. There is
still duplicated code with HSEFunctional and PBEFunctional.
The InteractionPotential class is removed and ExchangeOperator is
modified to implement the interaction potential depending on the
parameters alpha_RSH, beta_RSH and mu_RSH.
Functionality needs testing for HF and all hybrid functionals.

committed Jan 21, 2018

ccd020c0 Browse Files

15 Jan, 2018 1 commit
- Merged HSE implementation · 52e69764
  Francois Gygi committed Jan 14, 2018
  
  52e69764 Browse Files
14 Jan, 2018 1 commit
- Merge branch 'hse-dev' into develop · fbb74219
  Francois Gygi committed Jan 14, 2018
  
  fbb74219 Browse Files
19 Nov, 2017 1 commit
- Add cstring header in ConstraintSet.C · 5b93ad80
  Francois Gygi committed Nov 18, 2017
  
  5b93ad80 Browse Files
17 Nov, 2017 1 commit
- Fix force normalization in PairExtForce::energy · 72e55a8c
  Francois Gygi committed Nov 16, 2017
  
  72e55a8c Browse Files
15 Nov, 2017 3 commits

Fixed charge integral in ChargeDensity::update_rhor · 000b3db0
Francois Gygi committed Nov 15, 2017

000b3db0 Browse Files
Fix long lines · 80f2730a
Francois Gygi committed Nov 14, 2017

80f2730a Browse Files

Merge branch 'develop' into hse-dev · 1c143539

Conflicts:
	src/ExchangeOperator.C
	src/ExchangeOperator.h
	src/KPGridConnectivity.C
	src/KPGridConnectivity.h
	src/Species.C
	src/XCPotential.h
	src/Xc.h
	src/notes
	util/cell.plt
	util/econst.plt
	util/econst_cmp.plt
	util/econste.plt
	util/econste_cmp.plt
	util/egap.sh
	util/etotal.plt
	util/etotal_cmp.plt
	util/etotal_int.plt
	util/etotal_int_cmp.plt
	util/force.plt
	util/kpgen/kpgen.C
	util/qbox_msd.py
	util/sigma.plt
	util/temp_ion.plt
	util/volume.plt

committed Nov 14, 2017

1c143539 Browse Files

08 Nov, 2017 1 commit
- Add zero volume test to run command · e9d66bfe
  Francois Gygi committed Nov 07, 2017
  
  e9d66bfe Browse Files
02 Nov, 2017 1 commit
- Updated centos6.mk · 667cce09
  Francois Gygi committed Nov 02, 2017
  
  667cce09 Browse Files
01 Nov, 2017 1 commit
- Updated notes · f9b90ade
  Francois Gygi committed Oct 31, 2017
  
  f9b90ade Browse Files
23 Oct, 2017 2 commits
- Implemented PSDA for complex wave functions · 058730d2
  Francois Gygi committed Oct 23, 2017
  
  058730d2 Browse Files
- Update printing of electronic charge & net charge · 26c34952
  Francois Gygi committed Oct 23, 2017
  
  26c34952 Browse Files
18 Oct, 2017 1 commit
- Add testSampleReader program · c102a324
  Francois Gygi committed Oct 18, 2017
  
  c102a324 Browse Files
15 Oct, 2017 2 commits
- Add option to define constraint with current value · 8f857016
  Francois Gygi committed Oct 14, 2017
  
  8f857016 Browse Files
- changed output format of constraint value, force · 35f2374d
  Francois Gygi committed Oct 14, 2017
  
  35f2374d Browse Files
13 Oct, 2017 1 commit
- Changed logic of shifts: zero shifts include Gamma · e85f85d4
  Francois Gygi committed Oct 13, 2017
  
  e85f85d4 Browse Files
12 Oct, 2017 1 commit
- Generate xyz file from kpoint file · 25f2f96c
  Francois Gygi committed Oct 12, 2017
  
  25f2f96c Browse Files
15 Sep, 2017 1 commit
- Changed bisection tolerance from 1.0 to 0.001 · 718452ca
  Francois Gygi committed Sep 15, 2017
  
  718452ca Browse Files
12 Sep, 2017 2 commits
- Update notes · 86cd05fb
  Francois Gygi committed Sep 12, 2017
  
  86cd05fb Browse Files
- Fix discontinuity in torsion constraint function · 5310d81c
  Francois Gygi committed Sep 12, 2017
  
  5310d81c Browse Files
11 Sep, 2017 2 commits
- Fix test for negative scf_tol value · ee9efe55
  Francois Gygi committed Sep 11, 2017
  
  ee9efe55 Browse Files
- New implementation of kpgen · f47d0c1b
  Francois Gygi committed Sep 11, 2017
  
  f47d0c1b Browse Files
10 Sep, 2017 1 commit
- Added kpoint move functionality · 86be185c
  Francois Gygi committed Sep 09, 2017
  
  86be185c Browse Files
01 Sep, 2017 1 commit
- Merge branch 'upf2' into develop · dd1a11b6
  Francois Gygi committed Sep 01, 2017
  
  dd1a11b6 Browse Files
31 Aug, 2017 3 commits
- Updated release string · b27eb269
  Francois Gygi committed Aug 31, 2017
  
  b27eb269 Browse Files
- Added NLCC functionality · 45aea947
  Francois Gygi committed Aug 31, 2017
  
  45aea947 Browse Files
- Implemented NL potential in UPF 2 format · ac8d7e60
  Francois Gygi committed Aug 30, 2017
  
  ac8d7e60 Browse Files
30 Aug, 2017 1 commit
- Implemented UPF 2 format for SL potentials · ff8a4840
  Francois Gygi committed Aug 30, 2017
  
  ff8a4840 Browse Files
10 Aug, 2017 1 commit
- Fix end of line in rseed help msg. · feb88aea
  Francois Gygi committed Aug 10, 2017
  
  feb88aea Browse Files
21 Jul, 2017 1 commit
- Removed enthalpy_int.plt · 6309a0ab
  Francois Gygi committed Jul 20, 2017
  
  6309a0ab Browse Files
16 Jul, 2017 1 commit
- Add util/enthalpy.plt script · e19b136a
  Francois Gygi committed Jul 15, 2017
  
  e19b136a Browse Files
12 Jul, 2017 1 commit
- Added -range option to cell.plt and econste_cmp.plt · 8d051ce4
  Francois Gygi committed Jul 12, 2017
  
  8d051ce4 Browse Files
07 Jun, 2017 2 commits
- Fix file headers · f030ffc0
  Francois Gygi committed Jun 07, 2017
  
  f030ffc0 Browse Files
- Removed $Id strings · d2a3c52a
  Francois Gygi committed Jun 07, 2017
  
  d2a3c52a Browse Files
31 May, 2017 1 commit
- updated sinft.C for multiple fft lib options · 453e1ccf
```
git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1927 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed May 31, 2017
  453e1ccf Browse Files
27 Apr, 2017 1 commit
- Edited comments. Removed long lines and trailing blanks. · 2f76009d
```
git-svn-id: http://qboxcode.org/svn/qb/branches/hse-dev@1926 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 27, 2017
  2f76009d Browse Files
14 Mar, 2017 1 commit

update notes · 66b16485


git-svn-id: http://qboxcode.org/svn/qb/trunk@1923 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 14, 2017

66b16485 Browse Files

12 Mar, 2017 1 commit
- remove trailing white space · fda96f75
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1922 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
  fda96f75 Browse Files