Commits

History for

Commits on Aug 4, 2019

Used starting wfcs to be atomic in demo examples
dsambit
committedAug 4, 2019
Set default mixing parameter to 0.2. Updated demo examples.
dsambit
committedAug 4, 2019
minor changes in demo examples
dsambit
committedAug 4, 2019

Commits on Aug 2, 2019

update demo example 1
dsambit
committedAug 2, 2019

Commits on Jun 16, 2019

Updated demo examples for new auto meshing scheme.
dsambit
committedJun 16, 2019

Commits on Apr 9, 2019

updated demo examples.
dsambit
committedApr 9, 2019

Commits on Sep 17, 2018

Modified demo examples corresponding to Broyden related changes.
dsambit
committedSep 17, 2018

Commits on Aug 14, 2018

Commits on Aug 13, 2018

Re-enabled wfc reuse during geometry optimization
dsambit
committedAug 13, 2018

Commits on Aug 5, 2018

Deleted Old examples directory
phanimotamarri
committedAug 5, 2018
Minor mistake fixed in demo/ex2/parameterFile_a.prm
dsambit
committedAug 5, 2018

Commits on Aug 4, 2018

Commits on Aug 2, 2018

Changed demo/ex1 parameterFile_a.prm
dsambit
committedAug 2, 2018
Updated demo examples
dsambit
committedAug 2, 2018

Commits on Jul 31, 2018

Fixed compilation issue for gcc. Changed default orthogonalizaton. ctests passed
dsambit
committedJul 31, 2018

Commits on Jul 30, 2018

Modified ctest output files
phanimotamarri
committedJul 30, 2018

Commits on Jul 29, 2018

Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedevelopers/dftfe into publicGithubDevelop
phanimotamarri
committedJul 29, 2018
Fixed pseudopotential bug
phanimotamarri
committedJul 29, 2018

Commits on Jul 23, 2018

Optimized create vself bins by using truncated images. Modified force compuation accordingly. ctests passed.
dsambit
committedJul 23, 2018

Commits on Jul 16, 2018

made some cleanups suggested by Vikram.
dsambit
committedJul 16, 2018
Made some cleanups to demo, Made a ctest more stringent, and other cleanups. ctests passed.
dsambit
committedJul 16, 2018

Commits on Jul 8, 2018

Changed name of some computing timers and added new memory usage print. ctests passed
dsambit
committedJul 8, 2018

Commits on Jun 30, 2018

Cleaned up dftParameters. Added heuristics for mesh parameters. Other small cleanups. ctests passed
dsambit
committedJun 30, 2018

Commits on Jun 26, 2018

Commits on Jun 25, 2018

Added paramters NATOMS and NATOM TYPES. Added welcome statement. ctests passed
dsambit
committedJun 25, 2018