Commits

Commits on Dec 9, 2019

Merged in pdos (pull request #358)

phanimotamarri
authored and
dsambit
committedDec 9, 2019

Commits on Dec 8, 2019

Addressed Sambit's comments in PDOS PR
phanimotamarri
committedDec 8, 2019

Commits on Dec 7, 2019

Merge branch 'pdos' of https://bitbucket.org/dftfedevelopers/dftfe into pdos
phanimotamarri
committedDec 7, 2019
Fixed a bug which produced a discrepancy with quantum espresso
phanimotamarri
committedDec 7, 2019

Commits on Dec 5, 2019

Changes made to compute pdos. Still modifications need to be done to read from pseudoDojo upf files
phanimotamarri
committedDec 5, 2019

Commits on Oct 16, 2019

Commits on Oct 15, 2019

Commits on Oct 14, 2019

Few cleanups
phanimotamarri
committedOct 14, 2019

Commits on Oct 13, 2019

Cleaned the PR addressing Sambit's comments
phanimotamarri
committedOct 13, 2019
Shifts the total potential in a fully periodic case after doing integral potential equals zero
phanimotamarri
committedOct 13, 2019

Commits on Oct 11, 2019

Merge branch 'publicGithubDevelop' of https://bitbucket.org/dftfedevelopers/dftfe into kerkerFinal
phanimotamarri
committedOct 11, 2019

Commits on Oct 10, 2019

Commits on Oct 7, 2019

Kerker mixing implemented using Helmholtz solve on 2p DoFHandler and nodal-mixing on 2p DofHandler
phanimotamarri
committedOct 7, 2019

Commits on Sep 12, 2019

Merged in ghepFullQuad (pull request #316)

phanimotamarri
authored and
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 4, 2019

Merged in forceGaussianChangesNew (pull request #320)

phanimotamarri
authored and
dsambit
committedSep 4, 2019
Merge branch 'forceGaussianChangesNew' of https://bitbucket.org/dftfedevelopers/dftfe into forceGaussianChangesNew
phanimotamarri
committedSep 4, 2019
SCF iteration for various force tolerances commented
phanimotamarri
committedSep 4, 2019

Commits on Sep 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

2-level electrostatics along with Gaussian Movement works. Initial guess for Gaussian update is after orthonormalizing
phanimotamarri
committedAug 27, 2019

Commits on Aug 19, 2019

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