Commits

Commits on Oct 6, 2019

Tightened scf tolerance in some ctests
dsambit
committedOct 6, 2019
Tightened scf tolerance of all electron ctest
dsambit
committedOct 6, 2019
use std::ceil of upper bound. ctests outputs updated
dsambit
committedOct 6, 2019
source path fix for all-electron ctest
dsambit
committedOct 6, 2019
source path fix for all-electron ctest
dsambit
committedOct 6, 2019
Removed redundant ctests
dsambit
committedOct 6, 2019
modifications to ctests. fixed minor bug in rr gep spectrum split when not linking to ELPA
dsambit
committedOct 6, 2019

Commits on Oct 5, 2019

ctests modification
dsambit
committedOct 5, 2019
set RR GEP=false in a ctest
dsambit
committedOct 5, 2019
couple of more ctests updated
dsambit
committedOct 5, 2019
Minor modification in upperbound computation. ctests updated
dsambit
committedOct 5, 2019

Commits on Oct 4, 2019

Modified random vector generation for upper bound calculation. ctests updated to be made more stable
dsambit
committedOct 4, 2019

Commits on Sep 21, 2019

Merged in relaxationTuning (pull request #324)
dsambit
committedSep 21, 2019
Made max displacement condition for gaussian mesh movement to be 1.0 Bohr
dsambit
committedSep 21, 2019

Commits on Sep 20, 2019

Change print statements
dsambit
committedSep 20, 2019
Tuning of ionic relaxation internal parameters
dsambit
committedSep 20, 2019

Commits on Sep 18, 2019

Merged in cgDescent (pull request #323)
dsambit
committedSep 18, 2019
reverted back from sharp to wider gaussian for force computation.
dsambit
committedSep 18, 2019
modified ctest output files due to change in geometry relaxation strategy
dsambit
committedSep 18, 2019
few print cleanups
dsambit
committedSep 18, 2019

Commits on Sep 15, 2019

call setmemory for cg descent before calling run
dsambit
committedSep 15, 2019

Commits on Sep 13, 2019

supress update max jacobian in case of subdivided mesh.
dsambit
committedSep 13, 2019

Commits on Sep 12, 2019

Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedevelopers/dftfe into cgDescent
dsambit
committedSep 12, 2019
Merged in ghepFullQuad (pull request #316)

phanimotamarri
authored and
dsambit
committedSep 12, 2019
Modification of force computation Gaussian.
dsambit
committedSep 12, 2019
Added new ctest
dsambit
committedSep 12, 2019
Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedevelopers/dftfe into ghepFullQuad
dsambit
committedSep 12, 2019
Merged in bugFix (pull request #322)
dsambit
committedSep 12, 2019
bug fix for two level electrostatics with pbc
dsambit
committedSep 12, 2019

Commits on Sep 11, 2019

Commits on Sep 7, 2019

Incorporated CG-Descent and LBFGS solvers for geometry optimization. Testing in progress on various systems
phanimotamarri
committedSep 7, 2019

Commits on Sep 6, 2019