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ChangeLog
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----------------
-Date
-Name
-changes
--------------
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.
--------------
Oct 03, 2022
Name: Qimen Xu
Changes: (mixing.c)
1. Always scale electron density after density mixing.
--------------
Sep 29, 2022
Name: Shashikant Kumar
Changes: (tests/)
1. Added slurm samplepbs
2. Added some scan tests
--------------
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
--------------
Sep 06, 2022
Name: Boqin Zhang
Changes: (forces.c)
1. Add the lost declaration of d3 force
--------------
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
--------------
Aug 30, 2022
Name: Qimen Xu
Changes: (README.md, finalization.c)
1. Modify funding info in README.md, documentation, and .out files.
--------------
Aug 24, 2022
Name: Boqin Zhang
Changes: (md.c, electronicGroundState.c)
1. Modify the description about entropy in .out file and .aimd file
--------------
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
--------------
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.
--------------
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
--------------
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
--------------
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
--------------
Aug 09, 2022
Name: Qimen Xu
Changes: (tools.c, lapVecNonOrthKpt.c)
1. Improve non-orth complex laplacian stencils.
--------------
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.
--------------
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.
--------------
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.
--------------
Aug 03, 2022
Name: Qimen Xu
Changes: (initialization.c, parallelization.c, finalization.c)
1. Make XC functional options case-insensitive.
--------------
June 29, 2022
Name: Qimen Xu
Changes: (gradVecRoutinesKpt.c, lapVecOrthKpt.c, lapVecNonOrthKpt.c)
1. Improve complex gradient and orthogonal laplacian routines.
--------------
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
--------------
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
--------------
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.
--------------
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
--------------
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
--------------
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
--------------
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.
--------------
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
--------------
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
--------------
June 21, 2022
Name: Xin Jing
Changes: (exx/, makefile, initialization.c)
1. Fix issues when compiling using different modules for exact exchange
--------------
June 17, 2022
Name: Xin Jing
Changes: (exactExchangeProperties.h)
1. Fix a inconsistency in header file and function
--------------
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
--------------
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
--------------
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
--------------
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
--------------
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
--------------
Apr 28, 2022
Name: Xin Jing
Changes: (stress.c)
1. Fix bug in stress when multiple k-points in each kptcomm
--------------
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
--------------
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.
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May 11, 2021
Name: Shashikant Kumar
Changes: (tests)
1. Updated the reference files
2. Enabled valgrind tests for all systems, tests of SCF iterations
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Apr 23, 2021
Name: Qimen Xu
Changes: (mixing.c)
1. Add options to perform a different mixing parameter and different preconditioner for the magnetization density/potential from the total density/potential in spin-polarized calcuations. The new options are:
1) `MIXING_PARAMETER_MAG`
2) `MIXING_PARAMETER_SIMPLE_MAG`
3) `MIXING_PRECOND_MAG`
4) `PRECOND_KERKER_KTF_MAG`
5) `PRECOND_KERKER_THRESH_MAG`
Details about these options can be found in doc/Manual.pdf.
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Apr 20, 2021
Name: Qimen Xu
Changes: (electronicGroundState.c)
1. Fix bug in mixing history vectors for spin-polarized tests which seriously affects the SCF convergence.
2. Modify the mixing function so that it's consistent with M-SPARC.
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Apr 19, 2021
Name: Qimen Xu
Changes: (readfiles.c, initialization.c, isddft.h)
1. Add input option LATVEC_SCALE, which is an alternative option for CELL, except it takes into account the length of the lattice vectors given by LATVEC.
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Apr 14, 2021
Name: Qimen Xu
Changes: (electrostatics.c)
1. Fix bug in NLCC: reinitialize core charge density correctly when atoms are moved.
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Apr 06, 2021
Name: Shashikant Kumar
Changes: (.travis.yml, makefile, makefile-ibm, tests)
1. Enabled concurrent .ci testing in travis.yml
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Apr 05, 2021
Name: Qimen Xu, Abhraj Sharma
Changes: (md.c)
1. Fix bug in stress printing in .aimd files, print electronic stress which excludes the ionic contribution.
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April 1, 2021
Name: Shashikant Kumar
Changes: Tests
1. Added automatic testing
2. Removed old tests folder
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Mar 30, 2021
Name: Qimen Xu, Abhraj Sharma
Changes: (parallelization.c, tools.c, stress.c)
1. Add new default parallelization parameter choosing routine.
2. Fix bug in kinetic stress for spin case without kpts for single processor.
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Mar 22, 2021
Name: Qimen Xu
Changes: (initialization.c, include/isddft.h)
1. Add non-linear core correction (NLCC) support (energy, force, stress, and pressure).
2. Statically link MKL by using the -rpath option in the makefile.
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Oct 21, 2020
Name: Qimen Xu
Changes: (initialization.c, include/isddft.h)
1. Add command line argument options:
(a) -h, --help Print help massages and exit.
(b) -n Specify number of nodes.
(c) -c Specify number of CPUs per node.
(d) -a Specify number of Accelerators per node, e.g., GPUs.
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Oct 18, 2020
Name: Qimen Xu
Changes: (*Kpt.c)
1. Add compiling option to enable SIMD vectorization of complex stencil routines (use when intel/19.0.3 or later versions of compilers are available).
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Oct 01, 2020
Name: Qimen Xu
Changes: (readfiles.c)
1. Modify the function for reading pseudopotentials to support two formats of converted TM pseudopotentials.
2. Memory leak fix in DP (kpt_comm not freed for idle processes).
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Sep 09, 2020
Name: Qimen Xu
Changes: (gradVecRoutinesKpt.c, lapVecNonOrthKpt.c, lapVecOrthKpt.c)
1. Add simd instructions for Laplacian vector routines for k-points (works well for intel/19.0.5 with automatic cpu dispatch).
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Aug 27, 2020
Name: Qimen Xu
Changes: (eigensolver.c, eigensolverKpt.c)
1. Bug fix in DP: when DP is turned on and npdomain > 1, eigenvalues are only correct in the first dmcomm.
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Jul 24, 2020
Name: Qimen Xu, Abhiraj Sharma
Changes: (eigensolver.c, stress.c)
1. Removed repetitive part involving finding global max and min of eigenvalues among spin communicators.
2. Fixed bug related to specification of BCy instead of BCz while calculating cell measure (5 places).
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Jun 22, 2020
Name: Qimen Xu
Changes:
1. Update makefile-ibm to a generalized and streamlined version.
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Jun 20, 2020
Name: Qimen Xu
Changes:
1. For MPI_Comm_split calls, change color = -1 to color = INT_MAX.
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Jun 13, 2020
Name: Qimen Xu
Changes:
1. Remove some unused variables.
2. Enable comments after the "LATVEC:" flag.
3. Update the headings of .ion files in the tests/ folder.
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Jun 10, 2020
Name: Qimen Xu
Changes:
1. Modify default Chebyshev filter degree for non-orthogonal systems.
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Jun 09, 2020
Name: Qimen Xu
Changes:
1. Add makefile-IBM for compiling SPARC on IBM machines.
2. Modify scalapack.h for compatibility of ScaLAPACK function declarations on IBM machines.
3. Resolve some abs data type compatibility issues.
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May 26, 2020
Name: Qimen Xu
Changes:
1. Update README.
2. Modify some simd instructions in gradVecRoutines.c and lapVecNonOrth.c, with some versions of compilers the simd instructions were causing compilation error.
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May 20, 2020
Name: Qimen Xu
Changes:
1. Update documentation and README.
2. Some small changes to the output headings.
3. Add Examples to tests/ folder, rerun existing tests.
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May 18, 2020
Name: Qimen Xu
Changes:
1. Fix MD time printing issue. When PRINT_MDOUT is turned off, the MD step time was not correctly printed to .out.
2. Fix the issue where an empty .static is created for relax and MD simulations.
3. Change default relax method from NLCG to LBFGS.
4. Rerun the tests in the tests/ folder.
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May 11, 2020
Name: Qimen Xu
Changes:
1. Bug fix: nonlocal force calculation occasionally fails during MPI_Reduce
between kptcomms, switching to MPI_Allreduce fixed the issue.
2. Change input EIG_SCALAPACK_BLKSZ to EIG_PARAL_BLKSZ.
3. Change input EIG_LAPACK_MAXNS to EIG_SERIAL_MAXNS.
4. Remove EIG_USE_LAPACK option.
5. Remove rational function approx. to Kerker preconditioner (truncated_kerker
and resta), move AAR_complex to extras folder.
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May 06, 2020
Name: Qimen Xu
Changes:
1. Change default preconditioner to density mixing + Kerker preconditioner, with a preconditioner threshold of 0.1.
2. Add a parallelization summary to log file in DEBUG mode.
3. Add an input option to choose whether to use LAPACK for solving the subspace eigenproblem (specify by EIG_USE_LAPACK).
4. Change default block size for solving subspace eigenproblem using ScaLAPACK from 64 to 128.
5. Add an input option to modify the above block size (specify by EIG_SCALAPACK_BLKSZ).
6. Add an input option to change the maximum NSTATES up to which LAPACK will be used to solve the subspace eigenproblem (specify by EIG_LAPACK_MAXNS).
7. Modify occupation warnings.
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May 02, 2020
Name: Abhiraj Sharma
Changes: initialization.c
1) Time reversal symmetry edited to account for additional symmetry points on the boundary of IBZ
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Apr 28, 2020
Name: Qimen Xu
Changes:
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1. Add another MPI_Barrier after MPI_Bcast in Transfer_Veff_loc to avoid slowdown in the MPI_Bcast step.
Apr 27, 2020
Name: Qimen Xu
Changes:
1. Modify comments in makefile.
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Apr 25, 2020
Name: Qimen Xu
Changes:
1. Add MPI_Barrier before MPI_Bcast in Transfer_Veff_loc to avoid slowdown in the MPI_Bcast step.
2. Modify occupation warning message.
3. Print relative error in CG linear solver in DEBUG mode.
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Apr 24, 2020
Name: Qimen Xu, Abhiraj Sharma
Changes:
1. Print stress tensor to .static file for single point calculations instead of .out file, print max stress to .out file.
2. Print energy to .static file and .geopt file as well as .out file.
3. Fix scf# issue for restarted calculations.
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Apr 17, 2020
Name: Qimen Xu, Abhiraj Sharma
Changes:
1. Add .static file for single point calculations.
2. Memory leak fixes.
3. For relaxation, instead of exiting, print a warning if Brent's method didn't converge.
4. Modify SPIN_TYP option, used to be 1 (no spin) or 2 (with spin). Now changed to 0 (no spin) or 1 (with spin).
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Apr 08, 2020
Name: Qimen Xu
Changes:
1. Clean some source files.
2. 2D decomposition of proc according to matrix for ScaLAPACK context (for most cases we end up with domain-only parallelization).
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Apr 02, 2020
Name: Qimen Xu
Changes:
1. Modify occupation warnings (back toocc[Ns * 90%] < 1e-6), also provide a suggested Ns.
2. Add an option to randomize the initial velocities in MD. Set `ION_VEL_DSTR_RAND: 1` to enable it.
3. Move ExtVecAccel/ to extras/.
4. Fix some valgrind warnings.
5. Clean some source files.
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Mar 31, 2020