Differences

This shows you the differences between two versions of the page.

--- features [2024/02/21 15:21] – aspg
+++ features [2025/03/14 10:30] (current) – tsaue
@@ Line 1: / Line 1: @@
+==== New features in DIRAC25 ====
+  * **Effective QED-potentials**
+     * Contributors: Ayaki Sunaga and Trond Saue
+     * Reference: Ayaki Sunaga, Maen Salman and Trond Saue, 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations, [[https://doi.org/10.1063/5.0116140|J. Chem. Phys.]] **157** (2022) 164101
+     * //Note//: The potentials perform well for spectroscopic properties. Further testing for core properties are required.
+     * Vacuum polarization:
+        * E. A. Uehling, [[https://doi.org/10.1103/physrev.48.55|Phys. Rev.]] **48** (1935) 55
+     * Electron self-energy:
+        *  V. V. Flambaum and J. S. M. Ginges, [[https://doi.org/10.1103/physreva.72.052115|Phys. Rev. A]] **72** (2005) 052115
+        * P. Pyykkö and L.-B. Zhao, [[https://doi.org/10.1088/0953-4075/36/8/302|J. Phys. B: At., Mol. Opt. Phys.]] **36** (2003) 1469
+     * Manual: manual/effqed.html
+     * Tutorial: tutorials/qed/effqed.html
+  * **Atomic shift operator**
+     * Contributor: Trond Saue
+     * Reference: Ayaki Sunaga, Maen Salman and Trond Saue, 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations, [[https://doi.org/10.1063/5.0116140|J. Chem. Phys.]] **157** (2022) 164101
+     * Tutorial: tutorials/atomic_shift/tutorial.html
+  * **Radial powers <r<sup>n</sup>>**
+     * The keyword .RADPOW in the visualization module scales densities with integer powers of the radial variable r and allows for instance the calculation of radial expectation values <r<sup>n</sup>>
+     * Contributor: Trond Saue
+  * **Approximations to EOM-CCSD** (Partitioned EOM (P-EOM-CCSD); second-order perturbation theory-based EOM (EOM-MBPT(2) and P-EOM-MBPT(2)) are available in the RELCCSD module for excitation and ionization energies.
+     * Contributors: L. Halbert, A. Gomes
+     * Reference: L. Halbert and A. S. P. Gomes, The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems, [[https://doi.org/10.1080/00268976.2023.2246592|Mol. Phys.]] (2023) e2246592
+  * automatic generated higher-order CC (Loic, Andre)
+  * automatic generated higher-order CCSDTQ (Jan) + documentation: tenpi default
+  * **New ESR/EPR features:**
+     * Contributor: H. J. Aa. Jensen
+     * .ESR CI flexible option for defining CI for ESR/EPR calculations
+     * .G10PPM for *ESR: request g-shifts to 10 ppm accuracy instead of default of +/-1 ppt = 1000 ppm accuracy
+     * Added .STATE option for *ESR, defining first CI state belonging to ESR multiplet (for example if a "singlet" state is below the "triplet" multiplet).
+     * .MAXMK2 for *ESR
+     * .KR CONJ to generate the second state for doublets by Kramers conjugation
+  * **Updates KRCI module**:
+     *Contributor: H. J. Aa. Jensen.
+     * '.CIROOTS' input has been made easier, description in manual has been updated.
+     * The KRCI module now again works with both LUCIAREL and GASCIP (a fix from 2021 fixed symmetry specification for LUCIAREL but made it not work for GASCIP).
+  * **DIRAC calculator for the Atomistic Simulation Environment (ASE)** is available.
+     * Contributors: Carlos M. R. Rocha, Lucas Visscher
+     * Reference: [[https://qc2.readthedocs.io|DIRAC calculator]]
+     * Reference: [[https://wiki.fysik.dtu.dk/ase/|Atomic Simulation Environment(ASE)]]
+  * **Basis set library has been extended** with
+     * “relativistic prolapse-free Gaussian basis sets” RPF-2Z, RPF-3Z, aug-RPF-2Z, and aug-RPF-3Z.
+        * Contributor: H. J. Aa. Jensen
+        * Reference: J. S. Sousa, E. F. Gusmão, A. K. N. R. Dias, and R. L. A. Haiduke, Relativistic Prolapse-Free Gaussian Basis Sets of Double- and Triple-ζ Quality for s- and p-Block Elements: (aug-)RPF-2Z and (aug-)RPF-3Z. J. Chem. Theor. Comput. 20, 9991 (2024).[[https://doi.org/10.1021/acs.jctc.4c01211]]
+      * (aug-)cc-p*Z-PP basis sets from Kirk Peterson for ECP calculations
+   * **BNCORR now works for Z=1-138**
+      * Contributor: Kirk Peterson
+== Revised features ==
+  * The CODATA2022 set of physical constants is now used as default (taken from [[http://physics.nist.gov/constants]] on June 4, 2024), see also [[https://arxiv.org/abs/2409.03787|arXiv:2409.03787
+]]
+  * The [[https://github.com/PCMSolver/pcmsolver|PCMSolver]] module is by default DISABLED, but can be turned on by setting %%--%%pcmsolver=ON in the setup script
+  * The [[https://gitlab.com/stieltjes|Stieltjes]] module is by default DISABLED, but can be turned on by setting %%--%%stieltjes=ON in the setup script.
+== Infrastructure changes and fixes ==
+  * Changed all references to ifort etc. to ifx etc from [[https://www.intel.com/content/www/us/en/developer/tools/oneapi/overview.html|Intel oneAPI]]; ifort is not supported from oneAPI 2025. DIRAC will still compile with ifort.
+     * Contributor: H. J. Aa. Jensen
+  * Made all necessary changes for [[https://developer.nvidia.com/hpc-compilers|Nvidia’s NVHPC compilers]] (previously known as PGI compilers).
+     * Contributor: H. J. Aa. Jensen
+  * Quit if LUCIAREL is requested for sequential dirac.x (LUCIAREL only works if compiled with MPI).
+     * Contributor: H. J. Aa. Jensen
+  *  Better cmake structure for compiling dirac. Now utility programs are small and not the same size as dirac.x.
+     * Contributor: H. J. Aa. Jensen
+== Bugfixes ==
+  * Fix of symmetry problem for KRMCSCF with LUCIAREL and odd number of electrons.
+     * Contributor: H. J. Aa. Jensen
+  * Changes and corrections in the definition of one-electron operators "\beta\gamma^5" and "i \beta \alpha".
+     * One-electron operator type ZiBETAAL was not defined properly in previous code versions. From now on, it is replaced by ZBETAALP and represents the operator "i \beta \alpha_z".
+     * In previous code versions, the one-electron operator types XiBETAAL and YiBETAAL represented "i \beta \alpha_x" and "i \beta \alpha_y", respectively. From now on, they are replaced by the operator types XBETAALP and YBETAALP, respectively.
+     * New one-electron operator type BETAGAMMA5 available, representing the time-symmetric operator "\beta\gamma^5". Please note that the operator type iBETAGAMMA5 was already implemented in DIRAC and it also points to "\beta\gamma^5, but with the assignments of time-reversal antisymmetry.
+     * For more details, please check the manual: `One-electron operators <https://www.diracprogram.org/doc/release-25/manual/one_electron_operators.html#one-electron-operators>`__.
+     * Contributor: I. A. Aucar.
+  * Set the correct sign of CC linear and quadratic response functions in the case of more than one time-antisymmetric perturbation operator
+     * Contributor: A. Gomes.
+  * Corrections to Dyall basis sets:
+     * Fixed incorrect definitions for the number of exponents for Zr/Nb/Ru in dyall.acv4z.
+     * Fixed missing exponents:
+        * 1x f for Lu in cv2z/ae2z
+        * 1x d for K in acv4z
+        * 3x f, 2x g, 1x h for Rb/Sr in acv4z
+        * 1x g for Ra in acv4z/aae4z
+        * 1x f for Rf--Cn in aae4z
+     * Fixed incorrect exponent values:
+        * 1x s, 1x p, 1x d for Zr in av3z/acv3z/aae3z
+        * 2x g, 1x h for Pb--Rn in acv4z/aae4z
+        * 1x g for Tl--Rn in ae4z
+        * 1x g for Lr in v4z
+     * Fixed 150+ instances of small rounding errors.
+     * Contributor: Lukas F. Pasteka
+== Improvements ==
+  * Significantly better performance with GASCIP configuration interaction code
+    * Contributor: H. J. Aa. Jensen
+  * More robust symmetry handling for *KRCI calculations
+    * Contributor: H. J. Aa. Jensen
+  * The atomic supersymmetry can be switched to the linear symmetry by *SYMMETRY .LINEAR option. It will be helpful in the calculation of an atom under an external electric field.
+    * Contributor: Ayaki Sunaga
 ==== New features in DIRAC24 ====
@@ Line 33: / Line 135: @@
     * Occupation of spinors in SCF added.
     * Non-default property integrals stored on separate file to reduce the size of the checkpoint file.
+    * Copy of input files stored.
     * Contributors: Lucas Visscher, Trond Saue