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ChangeLog
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--------------
Sep 08, 2023
Name: Xin Jing
* release non-collinear spin
* integrate spin and spinor wave function cases for eigen solver, xc, force, stress, etc
* clean and merge duplicate code
* calculate and print magnetization of each atom
* update references with 1E-5 tolerance
* add testsuites for noncollinear spin
* update documentation
--------------
Aug 04, 2023
Name: Boqin Zhang
* Add d3 coefficients for PBE0 and HSE
* fix the name of rscanc function
--------------
Jul 27, 2023
Name: Boqin Zhang
* Add rscan meta-GGA functional
--------------
Jul 06, 2023
Name: Xin Jing
* put exx/, vdw/ and mgga/ into xc/ folder.
* Adding path of these folders in the beginning of the code.
--------------
Jun 27, 2023
Name: Boqin Zhang
* Add r2scan meta-GGA functional
--------------
Jun 26, 2023
Name: Xin Jing, Boqin Zhang
* Decompose exchange correlation functionals.
* Pre-release source code of non-collinear spin but it's disabled until fully tested.
--------------
Apr 08, 2023
Name: Xin Jing
* Change the default SCF tolerance for 1E-5 Ha/atom energy accuracy in single point calculation.
* Change the default SCF tolerance for 1E-3 Ha/bohr force accuracy in MD context.
* Change the default SCF tolerance for TOL_RELAX/5 Ha/bohr force accuracy in relaxation context.
* Update documentation.
--------------
Apr 03, 2023
Name: Xin Jing
* Reduce memory usage during Chebyshev filtering
--------------
Feb 12, 2023
Name: Xin Jing
* Always print atomic mass in .out file
--------------
Feb 07, 2023
Name: Xin Jing
* Add density in .out file
----------------
Feb 06, 2023
Name: Xin Jing, Shashikant Kumar
* Change rounding convenction of mesh size to use ceil rather than round
* Update SPMS psps list
* Update testsuite
----------------
Feb 1, 2023
Name: Xin Jing, Shashikant Kumar
* Change r_core from value in pseudopotential file to actual r where projectors are below < 1E-8
* fix SCF time in output file and change name format of output format as SPARC
* update testsuite
----------------
Jan 23, 2023
Name: Xin Jing, Shashikant Kumar
* Change the pseudocharge rb upper bound and the default TOL_PSEUDOCHARGE to 1E-3 * TOL_SCF
* update testsuite and documentation
----------------
Jan 02, 2023
Name: Shashikant Kumar
* Added 'run_local' feature in the testing framework
----------------
Dec 11, 2022
Name: Shashikant Kumar
* Updated the version number printing on the top of .out file to be same as SPARC
* Updated test suite reference files
----------------
Nov 23, 2022
Name: Xin Jing
* Fix the issue in hybrid outer loop for creating ACE operator for additional time
* Update testsuite
* Change MINIT_SCF to 2
--------------
Nov 22, 2022
Name: Shashikant Kumar
Changes: (psps/)
* Updated the SPMS pseudopotential (with new citation)
----------------
Nov 16, 2022
Name: Xin Jing
* Update force and stress expression
* Update default TOL_SCF model for energy and force accuracy
* Update testsuite
* Add one error message in d3 initialization
----------------
+Nov 14, 2022
+Name: Shashikant Kumar
+* Updated testing suite
* Updated doc/manual
* Updated text in the end of .out file
----------------
+Nov 10, 2022
+Name: Shashikant Kumar
+* Updated testing suite
* Added SPMS pseudopotentials
----------------
+Oct 26, 2022
+Name: David Codony
+* Fix a bug in relaxation when LBFGS converges in 1 step.
----------------
Oct 16, 2022
Name: Boqin Zhang
* Add missed NLCC into vdW-DF and SCAN
* Add missed reference of vdW-DF
----------------
Sep 28, 2022
Name: Xin Jing
* Add SOC
----------------
Sep 26, 2022
Name: Xin Jing
* Add hybrid
* fix a bug in NLCC
* use the same kpt grid as SPARC
----------------
Aug 18, 2022
Name: Boqin Zhang
* Add spin-polarized vdW-DF
----------------
Jun 30, 2022
Name: Boqin Zhang
* Modify Lanczos for SCAN
----------------
Jun 23, 2022
Name: Boqin Zhang
* Add spin-polarized SCAN functional
----------------
May 15, 2022
Name: Boqin Zhang
* Add scan exchange-correlation functional and metaGGA functions
* Add description of vdW-DF files, and modify the line seperators in these files
* Fix the bug of printing Cartesian coordinates
----------------
Feb 13, 2022
Name: Boqin Zhang
* Add vdW-DF1 and vdW-DF2 feature
----------------
Dec 22, 2021
Name: Qimen Xu, Taehee Ko (Penn State University)
* Fix an issue with phase factor in nonlocal force calculation.
----------------
Dec 21, 2021
Name: Shashikant Kumar
* Modify the slow tests in the test-suite
----------------
Dec 18, 2021
Name: Boqin Zhang
* Add DFT-D3 feature
----------------
Sep 20, 2021
Name: Xin Jing
* Add GGA_RPBE, GGA_PBEsol
* Add reference_cuoff warnings
* Replace PulayRestartFreq with PulayRestartFlag
----------------
Sep 19, 2021
Name: Shashikant Kumar
* Updated reference output files in tests folder
* Changed CELL to LATVEC_SCALE in tests folder
* Removed the saving workspace for each runs
* Added NLCC tests
----------------
Sep 16, 2021
Name: Xin Jing
* Add LATVEC_SCALE option
* Add magnetization mixing method
* Add NLCC
* udpate documentation
* Capitalize all Error and Warning
* Fix a bug in spherical harmonics
----------------
July 9, 2021
Name: Shashikant Kumar
* Changed Readme.md and doc manual to make it consistent with the new tests folder
----------------
June 16, 2021
Name: Shashikant Kumar
* Added the testing suite and the python framework
* Deleted the old "tests" folder
----------------
Oct 07, 2020
Name: Qimen Xu
* Modify pseudopotential reading to support TM potentials.
----------------
Jul 27, 2020
Name: Qimen Xu
* Fix the atom type in the cnt.ion file at tests/IllustrativeExamples/CNT/, the answer of this test is not changed.
----------------
Jun 20, 2020
Name: Qimen Xu
* Use max and min of S.EigVal instead of assuming it's ordered ascendingly.
----------------
Jun 01, 2020
Name: Qimen Xu
* Correct the relative src/ path run_examples.m in tests/examples.
* Modify readPseudopot.m to be consistent with SPARC, so that it can handle special psp8 pseudopotentials (e.g., He with lloc = 0).
----------------
Feb 03, 2020
Name: Qimen Xu
* Update documentation and README.md, add link to SG15 ONCV potentials.
* Move examples/ directory to under tests/.
* Add M-SPARC version to .out file.
* Print boundary conditions in the form of `BC: P P D` in .out file.
* Rerun tests and update the reference output files.