Commits

History for

Commits on Sep 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

Commits on Mar 8, 2019

Linked to modified dealii with petsc complex. complex ctests passed.
dsambit
committedMar 8, 2019
Memory and speed optimization of hanging nodes creation inside dealii using bounding boxes.
dsambit
committedMar 8, 2019

Commits on Nov 21, 2018

Integration of ELPA for eigendecomposition of projected Hamiltonian. Added relevant ctest. Next use of ELPA for spectrum splitting Rayleigh Ritz.
dsambit
committedNov 21, 2018

Commits on Aug 1, 2018

Fixed more compilation issues. ctests passed.
dsambit
committedAug 1, 2018
fix gcc compilation error
iancclin
committedAug 1, 2018

Commits on Jul 8, 2018

Added more documentation and assert conditions. Also changed CMakeLists.txt. ctests passed
dsambit
committedJul 8, 2018

Commits on Jun 25, 2018

Fixed segfaults arising in running all-electron calculations due to missing if(isPseudopotential) conditions at few places of the code
phanimotamarri
committedJun 25, 2018

Commits on Jun 23, 2018

Merge branch 'chebyshevMemOpt' into pseudoGeneralize
phanimotamarri
committedJun 23, 2018
cleaned up setup.sh
dsambit
committedJun 23, 2018

Commits on Jun 19, 2018

Changes to automate pseudopotential generation to dftfe format from upf format
phanimotamarri
committedJun 19, 2018

Commits on Jun 11, 2018

Updated headers.h and setup.h (for flux) to compile with the latest dealii master. ctests passed
Sambit Das
committedJun 11, 2018

Commits on May 10, 2018

Commits on Apr 12, 2018

fixed hanging node and periodic constraints bug in meshMovement. Previously failing example provided by Krishnedu now passes. Did ctests
dsambit
committedApr 12, 2018

Commits on Apr 7, 2018

minor typo
dsambit
committedApr 7, 2018

Commits on Apr 5, 2018

suppressed more print statements when reproducible output is set to true. Also added more tests.
dsambit
committedApr 5, 2018
added a function to check sanity of input parameters and print the paramaters for verbosity>=1
dsambit
committedApr 5, 2018
modified dealii paths in setup.sh
dsambit
committedApr 5, 2018

Commits on Mar 23, 2018

Commits on Mar 22, 2018

Final changes to the print statements. Added units to energy.
dsambit
committedMar 22, 2018
Minor cleanups of unneeded brackets and such
dsambit
committedMar 22, 2018
Few more minor changes. Changed dealii path in setup.sh
dsambit
committedMar 22, 2018

Commits on Mar 21, 2018

added mos2 example directory and pseudopotentials
krisghos
committedMar 21, 2018

Commits on Mar 15, 2018

Changes made in the code to clear compilation errors when linking 64-bit version of dealii,petsc and slepc
phanimotamarri
committedMar 15, 2018
resolved compilation issue in debug mode
dsambit
committedMar 15, 2018

Commits on Mar 6, 2018

modified installation path of libxc to remove linking errors. The new libxc installation has CFLAGS=-fPIC which removed the linking errors
dsambit
committedMar 6, 2018

Commits on Feb 27, 2018

Implemented overloaded dealii's constraints.distribute function to reduce the overhead costs
phanimotamarri
committedFeb 27, 2018

Commits on Feb 24, 2018

Commits on Feb 16, 2018

Testing new modified version of distribute
phanimotamarri
committedFeb 16, 2018

Commits on Jan 25, 2018

Minor change in CMakeLists.txt which allows the DEAL_II_DIR to be directly set there. Other minor cleanup
dsambit
committedJan 25, 2018