Commits

History for

onpublicGithubDevelop

Commits on Dec 17, 2019

Merged in meanValueConstraintsPhiTotal (pull request #357)
dsambit
committedDec 17, 2019

Commits on Dec 9, 2019

Merged in pdos (pull request #358)

phanimotamarri
authored and
dsambit
committedDec 9, 2019
Added parameter to read atomic wavefunctions for pdos computation from the psp file.
dsambit
committedDec 9, 2019

Commits on Dec 8, 2019

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

Commits on Dec 6, 2019

Added comments and a ctest. Modified existing ctests to behave as before.
dsambit
committedDec 6, 2019
Implemented and tested mean value constraints for full periodic electrostatic total potential solve.
dsambit
committedDec 6, 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 Dec 3, 2019

Addressed Phani's comments
dsambit
committedDec 3, 2019

Commits on Nov 26, 2019

Extended optimization to force and stress computation in spin polarization case.
dsambit
committedNov 26, 2019

Commits on Nov 25, 2019

extended optimization to stress computation
dsambit
committedNov 25, 2019

Commits on Nov 23, 2019

bug fix and extension of force optimization to complex
dsambit
committedNov 23, 2019

Commits on Nov 20, 2019

some cleanups
dsambit
committedNov 20, 2019

Commits on Nov 19, 2019

merged two eshelby tensor computations
dsambit
committedNov 19, 2019
Optimized force computation by exploiting sparsity of nonlocal projectors
dsambit
committedNov 19, 2019

Commits on Nov 15, 2019

Merged in optimizeForces (pull request #354)
dsambit
committedNov 15, 2019
Optimized forces and stresses in complex mode
dsambit
committedNov 15, 2019

Commits on Nov 13, 2019

CGDESCENT and LBFGS: supress trivial ion update call and don't compute forces if only energy is needed.
dsambit
committedNov 13, 2019

Commits on Nov 6, 2019

Optimized compute rhs in vself bins solve. all ctests passed
dsambit
committedNov 6, 2019
Implemented max displacement increment in CG PRP solver.
dsambit
committedNov 6, 2019

Commits on Nov 2, 2019

Optimized forces in real mode
dsambit
committedNov 2, 2019

Commits on Oct 31, 2019

Added comments, bugfix and added ctest.
dsambit
committedOct 31, 2019

Commits on Oct 29, 2019

Implemented and tested geometry relaxation restart capabaility when using combination of auto remeshing and Gaussian mesh movement.
dsambit
committedOct 29, 2019

Commits on Oct 17, 2019

atoms restart file for CGDESCENT and LBFGS
dsambit
committedOct 17, 2019

Commits on Oct 16, 2019

Fixed a bug which causes Jacobi preconditioner to fail on Cori for Helmholtz solve
phanimotamarri
committedOct 16, 2019
Merged in kerkerFinal (pull request #326)
phanimotamarri
committedOct 16, 2019

Commits on Oct 15, 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

Add comments
dsambit
committedOct 10, 2019

Commits on Oct 8, 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