Commits

History for

Commits on Jan 24, 2018

Made changes in the way we write the mesh. Suppressed moving of serial mesh. Minor cleanup. Tested on fccAlPerturbed- got 1e-11 match in energy and force with the output in results folder
dsambit
committedJan 24, 2018

Commits on Jan 23, 2018

Did some cleanps to get some things working
phanimotamarri
committedJan 23, 2018
Merge branch 'adaptiveMeshingForceDevelop' into adaptiveMeshSpinSymmetryONCVForce
phanimotamarri
committedJan 23, 2018

Commits on Jan 22, 2018

Added functionality to print mesh at every geometry update. Tuned CG parameters. Minor cleanup
dsambit
committedJan 22, 2018

Commits on Jan 17, 2018

Implemented Polak Ribiere CG for atomic relaxation. Testing in progress for N2 moleculr non-periodic.
dsambit
committedJan 17, 2018

Commits on Jan 14, 2018

Incorporated the non-orthogonal periodic face marking from the periodicExtension branch. Testing revealed a bug in creation of constraint matrix when hanging nodes are present on one face of a peri…
dsambit
committedJan 14, 2018

Commits on Jan 10, 2018

made separate class for symmetrization
krisghos
committedJan 10, 2018

Commits on Jan 8, 2018

Lots of miscellaneous changes. Renamed Vself ball radius to self-potential ball radius. Changed psiInitialGuess in periodic case
phanimotamarri
committedJan 8, 2018

Commits on Jan 4, 2018

Merge branch 'adaptiveMeshingForce1' of https://bitbucket.org/rudraa/dft-fe into adaptiveMeshSpinSymmetryONCVForce
krisghos
committedJan 4, 2018
Few cleanups in forceClass and meshMovementClass. Resolved a debug mode error in psiInitialGuess
Sambit Das
committedJan 4, 2018
Resolved meshMovement class issue with serial mesh in mpi. The serial moved mesh is now being written into mesh.vtu from the 0th processor
Sambit Das
committedJan 4, 2018

Commits on Jan 3, 2018

Minor bug fixes in initUnmovedTriangulation function. Found error in meshMovement class for serial mesh. Resolvinging that
Sambit Das
committedJan 3, 2018
Merge branch 'adaptiveMeshingForce1' into adaptiveMeshSpinSymmetryONCVForce
krisghos
committedJan 3, 2018
committed before pulling adaptiveMeshForce1
krisghos
committedJan 3, 2018

Commits on Jan 2, 2018

Missed merging moveMeshToAtoms
Phani Motamarri
committedJan 2, 2018
Merge branch 'adaptiveMeshingForce' into adaptiveMeshingForce1 to pull the latest
Phani Motamarri
committedJan 2, 2018
Commented out force parts
Phani Motamarri
committedJan 2, 2018
merged
krisghos
committedJan 2, 2018
Merge branch 'adaptiveMeshingForce' into adaptiveMeshSpinSymmetryONCVForce
krisghos
committedJan 2, 2018
Minor cleanups
Sambit Das
committedJan 2, 2018

Commits on Dec 28, 2017

Config forces local pseudopotential working for non-periodic. Matched with ABINIT for Al dimer. Periodic getting zero forces on fcc Al, and simple cubic Al. However, fcc Al perturbed force not matc…
dsambit
committedDec 28, 2017

Commits on Dec 24, 2017

Continuing with configurational force implementation for local pseudopotential. This commit is only to prepare for merging
dsambit
committedDec 24, 2017

Commits on Dec 22, 2017

Commits on Dec 21, 2017

Cleanup of meshMovement class to resolve error in debug mode. None of them affect the functionality though
dsambit
committedDec 21, 2017

Commits on Dec 19, 2017

Commits on Dec 11, 2017

Tested hanging nodes meshes for all-electron and pseudopotential multiple atoms and multiple
phanimotamarri
committedDec 11, 2017

Commits on Dec 9, 2017

Tested adaptive mesh generation with hanging nodes for non-periodic serial. In parallel runs till 8 procs
phanimotamarri
committedDec 9, 2017

Commits on Nov 7, 2017

dft.cc, poisson.cc and eigen.cc are now compiled separately and linked instead of compiling all of them as one .cc file. Few more cosmetic changes
dsambit
committedNov 7, 2017

Commits on Oct 11, 2017

working on symmetrization
krisghos
committedOct 11, 2017

Commits on Jul 30, 2017

Made some changes to make the code compatible with dealii8.5.0
phanimotamarri
committedJul 30, 2017

Commits on Jul 24, 2017

Cleaned up build procedure and renamed certail files and commented out certain print statements
phanimotamarri
committedJul 24, 2017
added dftrun script and modified CMakeLists, setup.sh
rudraa
committedJul 24, 2017

Commits on Jul 23, 2017

modified the build script and setup.sh. Changed compiler warning flags.
rudraa
committedJul 23, 2017