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ChangeLog
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----------------
-Date
-Name
-changes
--------------
Nov 18, 2024
Name: Tian Tian, Lucas Timmerman
Changes: (initialization.c, readfiles.c, initialization.h, electronicGroundState.c,
include/isddft.h, main.c, main_socket.c, makefile, md.c, relax.c, tests/,
socket/*.h, socket/*.c, tests/Socket/*, CI workflow, doc)
1. Add socket communication layer and socket submodule
2. Unifying MLFF and DFT single point calculations to Calculate_Properties function
3. Update CI workflow for compiling socket code
4. Update socket mode simple tests
5. Update documentation for socket mode
6. Rewrite of sparc_mlff_interface to allow mlff compatibility with socket and relaxation
7. Removed extraneous variable hnl_file_name
8. Modified .inpt files for mlff tests to account for src changes
--------------
Nov 13, 2024
Name: Lucas Timmerman
Changes: (initialization.c, initialization.h, electronicGroundState.c)
1. Put check_inputs into it's own loop and added a broadcastable exit flag to trigger an exit on all processors
2. Modified printing in static file so that atomic magnetic moments can be read by api.
3. Added net magnetization to the static file
4. Added net magnetization as part of the final outputs in .out file
--------------
Oct 15, 2024
Name: Shashikant Kumar
Changes: (utils/mdanalysis)
1. Resolved bugs in SACF calculation
2. Inter-diffusion routine faster
3. Added a new example file
4. Updated the documentation
--------------
Oct 09, 2024
Name: Xin Jing
Changes: (initialization.c)
1. Fix a minor bug in checking NSTATES in input
--------------
September 30, 2024
Name: Xin Jing
Changes: (All files)
1. Release kronecker product solver and latest exact exchange
2. Release latest SQ method, including exact exchange
3. Release OFDFT
4. Add reading intial density features
5. update documentations and test suite
--------------
September 18, 2024
Name: Lucas Timmerman
Changes: (tests/SPARC_testing_script.py)
1. Logic for detection of slurm environment to construct run commands for
quick_run tests
--------------
September 09, 2024
Name: Shashikant Kumar
Changes: (utils/mdanalysis)
1. Python post processing for MD analysis
1. Included plotting
2. Simplified the inter-diffusion
--------------
September 05, 2024
Name: Shashikant Kumar
Changes: (doc/, tests/, cyclix/mlff, highT/mlff)
1. Renamed the cyclix_test, mlff_tests, xc_test, highT_tests folder names to cyclix, mlff, xc, highT
2. Renamed the Manual for cyclix, highT and mlff and also updated the citations within the manuals
3. Fixed some python version related bugs in SPARC_testing_script.py
--------------
September 05, 2024
Name: Abhiraj Sharma
Changes: cyclix/cyclix_tools.c, md.c, orbitalElecDens.c, forces.c
1. Wraparound bug fixed for cyclix
2. Density extrapolation fixed for cyclix
--------------
August 16, 2024
Name: Abhiraj Sharma
Changes: initialization.c, eigenSolver.c, eigenSolverKpt.c, include/isddft.h
1. Added hooks for HIP code
--------------
August 15, 2024
Name: Shashikant Kumar
Changes: doc/
1. Add cyclix mlff phonon paper in the Manual_mlff
--------------
August 11, 2024
Name: Shashikant Kumar
Changes: (mlff/, cyclix/, highT/, readfiles.c, initialization.c, md.c, tests/)
1. Add on-the-fly MLFF MD feature
2. Add SOAP descriptor
3. Enable running MLFF-MD from a trained model, restart of on-the-fly MLFF model
4. Enable MLFF for orthogonal, non-orthogonal unit cells
5. Enable MLFF for all boundary conditions including cyclix
6. Internal energy model based on linear regression
7. Added MLFF manual
8. Added MLFF tests
9. Put tests for mlff, highT, and xc (mgga, exx, vdW) in separate folders in tests
--------------
June 24, 2024
Name: Xin Jing
Changes: (initialization.c, xc/exx/exxInitialization.c)
1. Fix a bug in minimal rho tolerance when calculating xc term
2. change estimation of Ecut in exact exchange for auxiliary function method
--------------
Jan 27, 2023
Name: Xin Jing
Changes: (initialization.c)
1. Fix a bug when the cell is a rotated cuboidal, use non-orthogonal calculation for that
2. Add the warning for user to change the cell to get best performance
3. Add warnings into .out file
4. Remove SCF scriteria for QE and add warnings.
--------------
Oct 31, 2023
Name: Boqin Zhang
Changes: (md.c)
1. Add NPT_SCALE_CONSTRAINTS
--------------
Oct 28, 2023
Name: Xin Jing
Changes: (energy.c)
1. Fix a bug in defining type of woccfac
--------------
Oct 19, 2023
Name: Shashikant Kumar
Changes: (doc/)
1. Updated the Manual in doc folder
--------------
Sep 27, 2023
Name: Xin Jing
Changes: (xc/exx/exactExchangeEnergyDensity.c)
1. Fix a bug in printing exact exchange energy densities
--------------
Sep 26, 2023
Name: Xin Jing
Changes: (eigenSolver.c, cyclix/)
1. Enable cyclix with DP only and update 1 test
--------------
Sep 23, 2023
Name: Xin Jing
Changes: (eigenSolver.c, eigenSolverKpt.c, force.c, stress.c, pressure.c)
1. changes for GPU hooks
2. fix bug in exact exchange energy density
--------------
Sep 22, 2023
Name: Qimen Xu, Ziao Tang, Yu Zhang
Changes: (eigenSolver.c, electronicGroundState.c, initialization.c, occupation.c, orbitalElecDensInit.c, printing.c, readfiles.c, isddft.h, readfiles.h, utils/)
1. Add band structure calculation feature.
2. Add `readDens_cube` routine for reading input density file.
3. Fix memory leak issues:
(a) when ixc[2] is nonzero, countPotentialCalculate is not initialized,
(b) EigenFilename is not initialized on processes with rank > 0.
4. Add a python script in `utils/` for processing `.eigen` files and visualizing the band structure of a given system.
--------------
Sep 18, 2023
Name: Xin Jing
Changes: (highT/)
1. Distinguishing between SPARC and dev_SPARC
2. Change a few spin tests to include NP_SPIN_PARAL: 1
3. Fix a bug in initial electron density and magnetization
--------------
Sep 08, 2023
Name: Xin Jing
Changes: (highT/)
1. Add GPU hook for SQ
--------------
Sep 06, 2023
Name: Tian Tian
Changes: (README.md, doc/)
1. Add installation instruction for conda-forge
2. Update the installation section in manual
--------------
Sep 05, 2023
Name: Xin Jing
Changes: (all files)
1. integrate spin and spinor wave function cases for eigen solver, xc, force, stress, etc
2. clean and merge duplicate code
3. update references with 1E-5 tolerance
4. add implementation of noncollinear spin
5. change rhoTrigger defualt number
6. calculate and print magnetization of each atom
7. fix default of Nstates
8. add testsuites for noncollinear spin
9. update documentation
10. change functions for printing density and orbital
--------------
Aug 15, 2023
Name: Boqin Zhang
Changes: (md.c)
1. Add missed headfile readfiles.h into md.c
--------------
Aug 01, 2023
Name: Boqin Zhang
Changes: (exchangeCorrelation.c, xc/mgga/, md.c)
1. Add rscan metaGGA functional
2. Remove vdWDFflag and mGGAflag. Replaced by ixc[2], ixc[3]
3. Fix the bug in calculating minimum distance in md.c
--------------
Jul 10, 2023
Name: Boqin Zhang
Changes: (exchangeCorrelation.c, xc/mgga/)
1. Add r2scan metaGGA functional
--------------
Jun 26, 2023
Name: Xin Jing, Boqin Zhang
Changes: (exchangeCorrelation.c, xc\)
1. Decompose exchange correlation functions
--------------
Jun 23, 2023
Name: Xin Jing
Changes: (all files)
1. Release cyclix with SOC
2. Add tests in testsuite
3. Add cyclix documentation
4. Enable print 2-spinor orbital
--------------
May 11, 2023
Name: Boqin Zhang
Changes: (initialization.c)
1. Add error message for using SCAN with NLCC pseudopotential
--------------
Apr 26, 2023
Name: Boqin Zhang
Changes: (doc\)
1. Modify the first 4 pages of Manual
--------------
Apr 19, 2023
Name: Xin Jing
Changes: (forces.c, stress.c, pressure.c, electronDensity.c, etc)
1. Switch from MPI_Reduce to MPI_Allreduce for avoiding unexpected MPI internal bug.
2. The bug happens when doing MPI_Reduce over processors from different nodes on cluster.
--------------
Apr 14, 2023
Name: Xin Jing
Changes: (initialization.c )
1. Fix a few compile warnings
--------------
Apr 11, 2023
Name: Xin Jing
Changes: (eigenSolver.c, eigenSolverKpt.c)
1. Chane SPARCX_ACCEL flag
--------------
Apr 10, 2023
Name: Boqin Zhang
Changes: (xc/vdW/vdWDF/vdWDFparallelization.c, vdWDFnonlinearCorre.c)
1. Add number of process confinement from FFT on zAxis communicator
2. Remove redundant functions in FFT
3. Remove warnings in vdWDF
--------------
Apr 08, 2023
Name: Xin Jing
Changes: (initialization.c)
1. Change the default SCF tolerance for 1E-5 Ha/atom energy accuracy in single point calculation.
2. Change the default SCF tolerance for 1E-3 Ha/bohr force accuracy in MD context.
3. Change the default SCF tolerance for TOL_RELAX/5 Ha/bohr force accuracy in relaxation context.
4. Update documentation.
--------------
Apr 03, 2023
Name: Boqin Zhang
Changes: (xc/vdW/vdWDF/vdWDFparallelization.c)
1. Remove a warning message
--------------
Mar 31, 2023
Name: Xin Jing
Changes: (initialization.c, eigenSolver.c, eigenSolver_kpt.c)
1. Restore correct memory estimation which is accidently deleted before
2. change variable name to make it consistent
--------------
Mar 31, 2023
Name: Boqin Zhang
Changes: (xc/vdW/vdWDF/vdWDFparallelization.c, md.c)
1. Fix the problem of MKL FFT returning negative LengthK
2. Print Hamiltonian in .aimd file
--------------
Mar 26, 2023
Name: Boqin Zhang
Changes: (initialization.c, readfiles.c, xc/vdW/vdWDF/)
1. Rewrite parallel FFT in vdWDF
2. Remove vdWDF kernel generation function, replaced by read kernel
--------------
Feb 24, 2023
Name: Xin Jing
Changes: (all files)
1. Change double complex to double _Complex
1. Add GPU hook
2. Make eigenSolver.c and eigenSolverKpt.c consistent with dev_SPARC
3. Add STANDARD_EIGEN input option
--------------
Feb 22, 2023
Name: Xin Jing
Changes: (orbitalElecDensInit.c)
1. Fix bug in initialization of orbitals when FIX_RAND is on
--------------
Feb 21, 2023
Name: Xin Jing
Changes: (readfiles.c, initialization.c)
1. Remove warning for CALC_PRES
2. Add system information in cube file.
--------------
Feb 19, 2023
Name: Xin Jing
Changes: (highT/)
1. Rewrite the nodal Hamiltonian times vector routines
2. Rewrite 3-dimensional arrays into 1-dimensional arrays
3. Test Gauss method for force and stress at both high T (1E6 K) and low T (1E4 K)
4. Remove Cleanshaw-Curtis method for force and stress
5. Optimize the code to get around 1.5 ~ 2 times speedup compared to previous version
6. Move SQ files to highT/ folder
7. Reorganize functions in finalization.c
8. Put SQ documentation into separate file
9. Update SQ tests in testsuits
--------------
Feb 13, 2023
Name: Xin Jing
Changes: (printing.c)
1. Fix bug in printing cartesian coordinates in .dens files
--------------
Feb 12, 2023
Name: Xin Jing
Changes: (initialization.c)
1. Always print atomic mass in .out file
--------------
Feb 07, 2023
Name: Xin Jing
Changes: (initialization.c, readfiles.c)
1. Add density in .out file
--------------
Feb 06, 2023
Name: Shashikant Kumar
Changes: (psps/, tests/)
1. Updated SPMS pseudopotentials
2. Update testsuite
--------------
Feb 03, 2023
Name: Xin Jing
Changes: (initialization.c)
1. Change rounding convenction of mesh size to use ceil rather than round
2. Update testsuite
--------------
Jan 29, 2023
Name: Xin Jing, Shashikant Kumar
Changes: (readfiles.c, initialization.c)
1. change r_core from value in pseudopotential file to actual r where projectors are below < 1E-8
2. Update testsuite
--------------
Jan 25, 2023
Name: Xin Jing, Shashikant Kumar
Changes: (electrostatic.c, initialization.c)
1. Change the pseudocharge rb upper bound and the default TOL_PSEUDOCHARGE to 1E-3 * TOL_SCF
2. Update testsuite and documentation
--------------
Dec 19, 2022
Name: Boqin Zhang
Changes: (md.c)
1. Fix a bug in NPT restart code
--------------
Nov 23, 2022
Name: Boqin Zhang
Changes: (xc/mgga/)
1. Change the name of all files in xc/mgga/ folder into mGGA*.c and mGGA*.h
2. Combine mGGAscan.c and mGGASscan.c together
--------------
Nov 22, 2022
Name: Shashikant Kumar
Changes: (psps/)
1. Updated the SPMS pseudopotential (with new citation)
--------------
Nov 21, 2022
Name: Qimen Xu
Changes: (stress.c, electronicGrountState.c)
1. Print stress in GPa for slabs and wires.
--------------
Nov 19, 2022
Name: Xin Jing
Changes: (initialization.c)
1. Change default MINIT_SCF to 2
--------------
Nov 18, 2022
Name: Xin Jing
Changes: (initialization.c, xc/exx/exactExchange.c)
1. Fix the issue in hybrid outer loop for creating ACE operator for additional time
2. Update testsuite
--------------
Nov 17, 2022
Name: Boqin Zhang
Changes: (mgga/MGGAstress.c)
1. Fix a memory bug in calculating meta-GGA stress term
--------------
Nov 11, 2022
Name: Xin Jing
Changes: (initialization.c, electronicGroundState.c, exchangeCorrelation.c, readfiles.c)
1. Fix a bug in calculating energy using specific electron density
2. Update force and stress expression
3. Update default TOL_SCF model for energy and force accuracy
4. Fix a compile warning using strncpy
5. Update testsuite
--------------
Nov 07, 2022
Name: Qimen Xu
Changes: (lapVecOrth.c, lapVecNonOrth.c, lapVecOrthKpt.c, lapVecNonOrthKpt.c)
1. Merge orth lapvec routines and non-orth lapvec routines in the same file.
2. Fix compilation warnings (mostly unused variables).
3. Remove the source file energyDensity.c (functions moved to other files).
--------------
Nov 1, 2022
Name: Xin Jing
Changes: (xc/exx/exactExchangeInitialization.c)
1. Hotfix in memory estimation, leading to hang in hybrid calculation
--------------
Oct 28, 2022
Name: Qimen Xu
Changes: (gradVecRoutines.c, gradVecRountinesKpt.c, lapVecNonOrth.c,
lapVecNonOrthKpt, lapVecOrth.c, lapVecOrthKpt.c)
1. Remove the feature to overlap communication and computation in the stencils.
--------------
Oct 26, 2022
Name: Qimen Xu
Changes: (electrostatics.c)
1. Print dipole moment in DEBUG mode for molecules (BC: D D D).
--------------
Oct 25, 2022
Name: Xin Jing
Changes: (exx/exactExchangeInitialization.c, initialization.c, doc/Manual.tex)
1. Fix hybrid memory estimation
2. Enable searching with '_' in docs
--------------
Oct 20, 2022
Name: Xin Jing
Changes: (exx/, initialization.c, printing.c, readfiles)
1. Change to use PBE results as initial guess for hybrid MD
2. Add EXX_FRAC input option to control the fraction of exact exchange
3. Update documentation and add units in docs
4. Fix a bug in printing eigen file when using SOC and add unit
5. Update MoS2_surface_d3 standard test
--------------
Oct 13, 2022
Name: Qimen Xu
Changes: (linearAlgebra.c, eigenSolver.c, eigenSolverKpt.c, readfiles.c, initialization.c, makefile)
1. Add sub-communicator eigensolvers, add input argument `EIG_PARAL_MAXNP`.
2. Use `pdsyr2k` instead of `pdgemm` for the mass matrix calculation in the projection step.
--------------
Oct 12, 2022
Name: Xin Jing
Changes: (initialization.c)
1. Change EXX_MEM option to 20 and fix a bug in memory estimation
2. Update documentation
3. Add ACE timing in the output file.
--------------
Oct 09, 2022
Name: Boqin Zhang, Qimen Xu
Changes: (initialization.c, eigenSolver.c, eigenSolverKpt.c, readfiles.c, isddft.h)
1. Fix a bug in counting d3 computation time in debug mode
2. Check the availability of MD method in initialization.c
3. Add the missed "-" in "z-direction"
4. Add `eig_paral_orfac` option to control the reorthogonalization of parallel eigensolvers p?syevx and p?sygvx. The default is 0.0.
5. Modify default `EIG_SERIAL_MAXNS` value to 1500.
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Oct 03, 2022
Name: Qimen Xu
Changes: (mixing.c)
1. Always scale electron density after density mixing.
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Sep 29, 2022
Name: Shashikant Kumar
Changes: (tests/)
1. Added slurm samplepbs
2. Added some scan tests
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Sep 20, 2022
Name: Shashikant Kumar
Changes: (tests/, psps/)
1. Updated reference files in tests folder for SPMS psps
2. Added the SPMS pseudopotential (psp8) in psps/ folder
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Sep 06, 2022
Name: Boqin Zhang
Changes: (forces.c)
1. Add the lost declaration of d3 force
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Sep 05, 2022
Name: Boqin Zhang
Changes: (xc/vdW/vdWDF/, electronicGroundState.c)
1. Add citations for vdWDF
2. Move the d3 calling out from Calculate_electronicGroundState function
3. Fix a bug in adding d3 force term into total force
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Aug 30, 2022
Name: Qimen Xu
Changes: (README.md, finalization.c)
1. Modify funding info in README.md, documentation, and .out files.
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Aug 24, 2022
Name: Boqin Zhang
Changes: (md.c, electronicGroundState.c)
1. Modify the description about entropy in .out file and .aimd file
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Aug 24, 2022
Name: Boqin Zhang
Changes: (xc/vdW/d3/d3initialization.c)
1. Add coefficients for PBE0 and HSE using DFT-D3
2. Add error message for setting cutoff radius of DFT-D3
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Aug 16, 2022
Name: Qimen Xu
Changes: (lapVecNonOrth.c, README.md)
1. Modify non-orth real laplacian stencils.
2. Fix an issue in README.md and doc.
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Aug 16, 2022
Name: Boqin Zhang
Changes: (xc/vdW/vdWDF/, xc/mgga/, electronicGroundState.c, hamiltonianVectorRoutines.c)
1. Modify the counter of potential calculation to let PBE replace SCAN only at the first MD step
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Aug 15, 2022
Name: Xin Jing
Changes: (printing.c, initialization.c, readfile.c, energyDensity.c)
1. Change printed density to cube format.
2. Add print_orbital and print_energy_density options.
3. Update documentations
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Aug 13, 2022
Name: Boqin Zhang
Changes: (occupation.c, vdW/vdWDF/vdWDFexchangeLinearCorre.c)
1. Modify the function for calculating Fermi level
2. Fix a numerical bug in vdWDF
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Aug 09, 2022
Name: Qimen Xu
Changes: (tools.c, lapVecNonOrthKpt.c)
1. Improve non-orth complex laplacian stencils.
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Aug 08, 2022
Name: Boqin Zhang
Changes: (xc/vdW/vdWDF/, initialization.c, finalization.c)
1. Add spin-polarized vdW-DF1 and vdW-DF2.
2. fix a memory bug for vdW finalization.
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Aug 04, 2022
Names: Qimen Xu, Xin Jing, Boqin Zhang
Changes: (src/)
1. Remove unused variables and fix other warnings.
2. Fix a memory bug in vdW.
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Aug 04, 2022
Name: Qimen Xu
Changes: (tools.c, gradVecRoutinesKpt.c, lapVecOrthKpt.c, lapVecNonOrthKpt.c)
1. Fix a bug introduced by missing a function declaration under -Werror-implicit-function-declaration.
2. Remove the `-Werror-implicit-function-declaration` flag in makefile.
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Aug 03, 2022
Name: Qimen Xu
Changes: (initialization.c, parallelization.c, finalization.c)
1. Make XC functional options case-insensitive.
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June 29, 2022
Name: Qimen Xu
Changes: (gradVecRoutinesKpt.c, lapVecOrthKpt.c, lapVecNonOrthKpt.c)
1. Improve complex gradient and orthogonal laplacian routines.
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July 27, 2022
Name: Xin Jing
Changes: (exactExchange.c, initialization.c)
1. Change default MINIT_FOCK to 2
2. Change default TOL_FOCK and relate it to TOL_SCF
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Jul 27, 2022
Name: Shashikant Kumar
Changes: (tests/, README.md, makefile )
1. Updated tests reference outputs for 48 processors (standard accuracy) and 96 processors (high accuracy)
2. changed the name of 'test.py' to 'SPARC_testing_script.py'
3. Fixed minor bugs in SPARC_testing_script.py
4. Changed 'test.py' to 'SPARC_testing_script.py' in README.md and makefile
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Jul 19, 2022
Name: Qimen Xu
Changes: (gradVecRoutines.c, lapVecOrth.c)
1. When the FD order = `12`, use a hard-coded version of the (orthogonal, gamma-point) stencil to improve its efficiency.
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Jul 18, 2022
Name: Shashikant Kumar
Changes: (tests)
1. psps files in one folder
2. launch with single pbs script
3. All tests with same number of processors
4. add option to update reference files
5. option to run on any general cluster
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Jul 15, 2022
Name: Boqin Zhang
Changes: (xc/vdW/d3, xc/vdW/vdWDF, xc/mgga, stress.c, pressure.c)
1. Split DFT-D3, vdWDF and metaGGA files into multiple files
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Jul 14, 2022
Name: Xin Jing
Changes: (exx/, sq/, initialization.c, tests/)
1. Split exact exchange and sq files into multiple files
2. Change spin_typ in tests/ folder
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Jul 14, 2022
Name: Qimen Xu
Changes: (doc/, psdpots/, mgga/, vdW/, exx/, sq/, makefile, energyDensity.c)
1. Make `LaTex/` within `doc/` a hidden directory, and merge SQ manual into the main manual.
2. Rename `psdpots/` to `psps/`.
3. Create a `xc/` directory, and move `mgga/`, `vdW/`, and `exx/` into `xc/`.
4. Create a `orderN/` directory, and move `sq/` into `orderN/`.
5. Create a `include/` directory within `mgga/`, `vdW/`, `exx/`, `xc/` and `sq/`.
6. Move energyDensity.c and the corresponding header file into `xc/mgga/`.
7. Move warnings regarding Nstates and occupation from .out file to log file.
8. Modify the ending info in the .out file.
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July 01, 2022
Name: Boqin Zhang
Changes: (mgga/mgga.h, eigenSolver.c, eigenSolverKpt.c, energy.c, pressure.c)
1. Add missed headfiles and function declarations
2. Modify Lanczos for SCAN
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June 24, 2022
Name: Boqin Zhang
Changes: (mgga/, initialization.c, eigenSolver.c, eigenSolverKpt.c, exchangeCorrelation.c, hamiltonianVecRoutine.c, energy.c)
1. Add spin-polarized SCAN functional
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June 21, 2022
Name: Xin Jing
Changes: (exx/, makefile, initialization.c)
1. Fix issues when compiling using different modules for exact exchange
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June 17, 2022
Name: Xin Jing
Changes: (exactExchangeProperties.h)
1. Fix a inconsistency in header file and function
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June 09, 2022
Name: Xin Jing
Changes: (exx/)
1. Enable band parallelization in exact exchange
2. Fix a bug in parallelization when Nd_blacscomm are not the same in all blacscomm,
leading to different dims in blacs_ctxt.
3. update test suits
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May 17, 2022
Name: Xin Jing
Changes: (sq.c, initialization.c, sqProperties.c, energyDensity.c)
1. Release SQ method
2. Fix a few warnings in compilation
3. Move a few functions related to energy density into a separate file
4. Update documentations about SQ
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May 10 2022
Name: Xin Jing
Changes: (initialization.c, spinOrbitCoupling.c, doc/)
1. Release spin-orbit coupling with all features except spin
2. Add tests in tests/ folder
3. Update docs
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May 09, 2022
Name: Boqin Zhang
Changes: (mgga/, initialization.c, electronicGroundState.c, exchangeCorrelation.c, parallelization.c, hamiltonianVecRoutine.c, energy.c, stress.c, pressure.c)
1. Add metaGGA functions and SCAN functional
2. Move DFT-D3 stress function calling from electronicGrountState.c to stress.c and pressure.c
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May 06, 2022
Name: Xin Jing
Changes: (exx/, hamiltonian.c, gradVecRoutinesKpt.c, initialization.c, etc)
1. Release the hybrid calculation of PBE0 and HSE and the corresponding tests
2. Change the gradVecRountinesKpt more general
3. Update the documentations and README.md
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Apr 28, 2022
Name: Xin Jing
Changes: (stress.c)
1. Fix bug in stress when multiple k-points in each kptcomm
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Mar 18, 2022
Name: Boqin Zhang
Changes: (initialization.c, md.c, md.h)
1. Modify NPT-NH and NPT-NP to output LATVEC_SCALE in .out and .restart
2. Add error message for using vdW-DF in Dirichlet boundary condition
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Feb 26, 2022
Name: Boqin Zhang
Changes: (initialization.c, isddft.h, md.c, pressure.c, stress.c, finalization.c, vdW/vdWDF, tests/test.py)
1. Add van der Waals density functional (vdWDF1 and vdWDF2), and their test systems
2. modify bugs in NPT-NH and NPT-NP thermostat
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Jan 04, 2022
Name: Boqin Zhang
Changes: (initialization.c, isddft.h, readfiles.c, md.h, md.c)
1. Add NPT-NH and NPT-NP thermostat
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Dec 23, 2021
Name: Boqin Zhang
Changes: (initialization.c, isddft.h, readfiles.c, electronicGroundStates.c, atomdata.c, finalization.c, vdW/d3)
1. Add Grimme's DFT-D3 correction
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Dec 21, 2021
Name: Xin Jing
Changes: (initialization.c, eigensolver.c, isddft.h, scalapck.h)
1. Add GPU hooks
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Nov 19, 2021
Name: Qimen Xu
Changes: (electrostatics.c)
1. Fix bug in NLCC for spin-polarized relaxation/MD simulations.
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Oct 28, 2021
Name: Shashikant Kumar
Changes: (tests)
1. Added features in the test.py to launch the jobs in batches
2. Updated the reference output files
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Oct 11, 2021
Name: Xin Jing
Changes: (parallelization.c)
1. Fix bug in is_phi_eq_kpt_topo when there are MPI_COMM_NULL and dmcomm_phi is actually equal to kptcomm_topo
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Oct 07, 2021
Name: Xin Jing
Changes: (readfiles.c)
1. increase robustness in checking scientific notation of pseudopotential files
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Oct 07, 2021
Name: Qimen Xu
Changes: (parallelization.c, eigenSolver.c, finalization.c, isddft.h)
1. Fix bug in Lanczos: in the case user specifies `NP_DOMAIN_PHI_PARAL`, check if dmcomm_phi is the same as kptcomm_topo before using dmcomm_phi for Lanczos.
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Oct 03, 2021
Name: Qimen Xu
Changes: (main.c, initialization.c, md.c, relax.c)
1. Explicitly flush the standard output right before MPI_Finalization to prevent Finalize hang.
2. In DEBUG mode, make sure all standard output are printed by rank 0.
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Sep 22, 2021
Name: Xin Jing
Changes: (initialization.c,)
1. Change numbering of output files
2. Add robustness of reading .ion files
3. Fix bug in print electron density
4. Add KENIG in .aimd file
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Sep 22, 2021
Name: Xin Jing
Changes: (initialization.c)
1. Add CELL section in output file
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Sep 19, 2021
Name: Shashikant Kumar
Changes: (tests)
1. Updated reference output files
2. Added a new NLCC system
3. Added a feature to just run the check
4. Added MIXING_PRECOND_MAG tests
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Sep 17, 2021
Name: Xin Jing
Changes: (doc/, initialization.c, electronicGroundState.c)
1. Modify documentation.
2. Capitalize Error and Warnings
3. Fix bug in mixing
4. Fix bug in exchange correlation with NLCC
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Sep 09, 2021
Name: Qimen Xu
Changes: (doc/)
1. Modify documentation.
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Jul 31, 2021
Name: Shashikant Kumar
Changes: (tests)
1. Replaced "CELL" with "LATVEC_SCALE" in input files
2. Fe_spin with non-zero magnetization
3. Bulk system with three orientations
4. Bandgap tests for molecules
5. Check ionic stress and velocities for MD
6. added option "clean_temp" to clear the files
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Jul 23, 2021
Name: Qimen Xu
Changes: (electronicGroundState.c)
1. Switch back to calculating the pressure directly when CALC_PRES is turned on alone (i.e., CALC_STRESS is off).
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Jul 14, 2021
Name: Qimen Xu
Changes: (eigenSolver*.c, parallelization.c, initialization.c)
1. Modify memory estimate (include extra memory used by MKL).
2. Reduce memory usage due to MKL for domain-only parallelization (NP_BAND_PARAL: 1): skip data transfer through p?gemr2d and explicitly call BLAS ?gemm instead of ScaLAPACK p?gemm for projection.
3. Move memory allocation of eigmin/eigmax arrays to initialization stage.
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Jul 13, 2021
Name: Shashikant Kumar
Changes: (tests)
1. Fixed bug in 'tests' folder for the systems with 'quick_run' tag
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Jul 09, 2021
Name: Shashikant Kumar
Changes: (README.md, doc/Manual, tests/test.py)
1. Updated README.md and manual doc file to make it consistent with the new tests folder
2. Changed the test.py (tests folder) to include "quick_run" tag which launches very fast tests
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Jul 09, 2021
Name: Qimen Xu
Changes: (eigenSolver*.c, orbitalElecDensInit.c, forces.c, stress.c)
1. Reduce memory required for simulations with k-points.
2. Calculate the stress tensor instead when CALC_PRES is turned on.
3. Bug fix: MPI_Allreduce instead of MPI_Reduce for calculating nloc stress over kpoints.
4. Use divide-and-conquer eigensolvers from LAPACK for the subspace eigenproblem. Increase default `EIG_SERIAL_MAXNS` to 10000.
--------------