Commits

Commits on Sep 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 6, 2019

Commits on Sep 5, 2019

wip commit
dsambit
committedSep 5, 2019

Commits on Sep 4, 2019

Commits on Sep 3, 2019

Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedevelopers/dftfe into ghepFullQuad
dsambit
committedSep 3, 2019

Commits on Sep 2, 2019

modified ctest output to adhere to a bug fix in this PR
dsambit
committedSep 2, 2019
Merge branch 'forceGaussianChangesNew' of https://bitbucket.org/dftfedevelopers/dftfe into forceGaussianChangesNew
phanimotamarri
committedSep 2, 2019
Adaptive SCF iterations for relaxations
phanimotamarri
committedSep 2, 2019
Fixed minor issue in geoOptCell.cc
dsambit
committedSep 2, 2019
reorthonormalization of ground-state wavefunctions after gaussian movement now performed via CGS. extended to spin polarization case.
dsambit
committedSep 2, 2019
Merged in makePetscSlepcOptional (pull request #321)
dsambit
committedSep 2, 2019
fix in CMakeLists.txt for complex ctests.
dsambit
committedSep 2, 2019
renamed setupAll.sh to setup.sh
dsambit
committedSep 2, 2019
Made changes in CMakeLists.txt and other places to make linking to dealii installed with PETSc and SLEPC optional only for all-electron calculations.
dsambit
committedSep 2, 2019
modified criteria for switching between Gaussian update and Auto-mesh update
phanimotamarri
committedSep 2, 2019

Commits on Aug 29, 2019

Coded strond Wolfe conditions to decide the termination criteria for Line search iterations
phanimotamarri
committedAug 29, 2019

Commits on Aug 28, 2019

Commits on Aug 27, 2019

Commits on Aug 19, 2019

Fixed few bugs in two step approach of Gaussian movement
phanimotamarri
committedAug 19, 2019

Commits on Aug 17, 2019

Commits on Aug 15, 2019