features
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| features [2024/10/29 20:08] – Added that Dirac input files saved on checkpoint from DIRAC24. hjaaj | features [2026/02/25 12:17] (current) – aspg | ||
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| + | ==== New features in DIRAC26 ==== | ||
| + | |||
| + | * **Basis set library** has been extended with 5z basis sets for s blocks: New dyall.(v5z/ | ||
| + | * Contributor: | ||
| + | * Zenodo links: [[https:// | ||
| + | * Reference : M. L. Reitsma, E. H. Prinsen, J. D. Polet, A. Borschevsky, | ||
| + | * **New functionality: | ||
| + | * Contributors: | ||
| + | * Reference: | ||
| + | * This adds the following features to DIRAC: | ||
| + | * IVO calculations (see S. Huzinaga, and C. Arnau, //Virtual Orbitals in Hartree-Fock Theory// | ||
| + | * CASCI/ | ||
| + | * RASCI/ | ||
| + | * **New one-electron operators** | ||
| + | * Gradient of Gaussian and point-like nuclear density distributions. This operator is required for computing the coupling to a P,T-odd nuclear Schiff moment. | ||
| + | * Contributor: | ||
| + | * Reference: K. Gaul, N. R. Hutzler, P. Yu, A. M. Jayich, M. Ilia , and A. Borschevsky, | ||
| + | * Manual: DRHO (Gaussian nucleus), GRAD FC (point-like nucleus), https:// | ||
| + | * **Calculation of Parity-Violating Electric Field Gradient Tensors**. Activated with " | ||
| + | * Contributor: | ||
| + | * Reference: Juan José Aucar and Alejandro Fabián Maldonado, //Parity Violation effects on the electric field gradient.// Phys. Chem. Chem. Phys. 27, 7594-7604 (2025) https:// | ||
| + | * Manual: PVCEFG http:// | ||
| + | * Tutorial: http:// | ||
| + | * **New functionality: | ||
| + | * Support to additional tensor contraction libraries through the adoption of the new standard interface TAPP to tensor contraction libraries | ||
| + | * Contributors: | ||
| + | * Reference: Jan Brandejs, Niklas Hörnblad, Edward F. Valeev, Alexander Heinecke, Jeff Hammond, Devin Matthews, Paolo Bientinesi,// | ||
| + | * Manual: [[https:// | ||
| + | * Installation: | ||
| + | * Ground-state expectation values with higher-order coupled cluster (CCSDT, CCSDTQ) | ||
| + | * Contirbutors: | ||
| + | * Reference: G Fabbro, J Brandejs, T Saue,// | ||
| + | * Manual: [[https:// | ||
| + | * Orbital-unrelaxed quadratic response coupled cluster molecular properties | ||
| + | * Contributors: | ||
| + | * Reference: Xiang Yuan, Loic Halbert, Lucas Visscher, Andre Severo Pereira Gomes,//A Comparison of Relativistic Coupled Cluster and Equation of Motion Coupled Cluster Quadratic Response Theory// J. Phys. Chem. A 129, 11695-11712 (2025) https:// | ||
| + | * Manual: [[https:// | ||
| + | * CIS and CIS(D) excitation energies | ||
| + | * Contributors: | ||
| + | * Manual: [[https:// | ||
| + | * Virtual frozen natural orbitals for response properties (FNO++) | ||
| + | * Contributors: | ||
| + | | ||
| + | * **New functionality: | ||
| + | * Contributor: | ||
| + | * Improved data handling and more calculation options | ||
| + | * The real-space data can be exported in TXT/ | ||
| + | * MPI parallelization | ||
| + | * Possibility to calculate various densities in the same run on the same or different grids | ||
| + | * Improved user input: more flexibility to define grids and densities ("grid functions" | ||
| + | * Selected tutorials are translated to jupyter notebooks (added to `demo_notebooks/ | ||
| + | * Manual: https:// | ||
| + | | ||
| + | |||
| + | == Infrastructure changes and fixes == | ||
| + | |||
| + | * **TREXIO-converter**: | ||
| + | * Contributor: | ||
| + | * Manual: https:// | ||
| + | * **RELCCSD**: | ||
| + | * Contributor: | ||
| + | * Manual: https:// | ||
| + | * **Bugfix** Numerical molecular gradient for open-shell DFT is now working. | ||
| + | * Contributor: | ||
| + | |||
| + | ==== New features in DIRAC25 ==== | ||
| + | |||
| + | |||
| + | * **Effective QED-potentials** | ||
| + | * Contributors: | ||
| + | * Reference: Ayaki Sunaga, Maen Salman and Trond Saue, 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations, | ||
| + | * //Note//: The potentials perform well for spectroscopic properties. Further testing for core properties are required. | ||
| + | * Vacuum polarization: | ||
| + | * E. A. Uehling, [[https:// | ||
| + | * Electron self-energy: | ||
| + | * V. V. Flambaum and J. S. M. Ginges, [[https:// | ||
| + | * P. Pyykkö and L.-B. Zhao, [[https:// | ||
| + | * Manual: manual/ | ||
| + | * Tutorial: https:// | ||
| + | * **Atomic shift operator** | ||
| + | * Contributor: | ||
| + | * Reference: Ayaki Sunaga, Maen Salman and Trond Saue, 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations, | ||
| + | * Tutorial: https:// | ||
| + | * **Radial powers < | ||
| + | * 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 < | ||
| + | * Contributor: | ||
| + | * **Approximations to EOM-CCSD** (Partitioned EOM (P-EOM-CCSD); | ||
| + | * Contributors: | ||
| + | * 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:// | ||
| + | * automatic generated higher-order CC (Loic, Andre) | ||
| + | * automatic generated higher-order CCSDTQ (Jan) + documentation: | ||
| + | * **New ESR/EPR features:** | ||
| + | * Contributor: | ||
| + | * .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 " | ||
| + | * .MAXMK2 for *ESR | ||
| + | * .KR CONJ to generate the second state for doublets by Kramers conjugation | ||
| + | * **Updates KRCI module**: | ||
| + | | ||
| + | * ' | ||
| + | * 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: | ||
| + | * Reference: [[https:// | ||
| + | * Reference: [[https:// | ||
| + | * **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: | ||
| + | * 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:// | ||
| + | * (aug-)cc-p*Z-PP basis sets from Kirk Peterson for ECP calculations | ||
| + | * **BNCORR now works for Z=1-138** | ||
| + | * Contributor: | ||
| + | |||
| + | == Revised features == | ||
| + | * The CODATA2022 set of physical constants is now used as default (taken from [[http:// | ||
| + | |||
| + | ]] | ||
| + | * The [[https:// | ||
| + | * The [[https:// | ||
| + | |||
| + | == Infrastructure changes and fixes == | ||
| + | * Changed all references to ifort etc. to ifx etc from [[https:// | ||
| + | * Contributor: | ||
| + | * Made all necessary changes for [[https:// | ||
| + | * Contributor: | ||
| + | * Quit if LUCIAREL is requested for sequential dirac.x (LUCIAREL only works if compiled with MPI). | ||
| + | * Contributor: | ||
| + | * Better cmake structure for compiling dirac. Now utility programs are small and not the same size as dirac.x. | ||
| + | * Contributor: | ||
| + | |||
| + | == Bugfixes == | ||
| + | |||
| + | * Fix of symmetry problem for KRMCSCF with LUCIAREL and odd number of electrons. | ||
| + | * Contributor: | ||
| + | * Changes and corrections in the definition of one-electron operators " | ||
| + | * 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" | ||
| + | * New one-electron operator type BETAGAMMA5 available, representing the time-symmetric operator " | ||
| + | * For more details, please check the manual: `One-electron operators < | ||
| + | * Contributor: | ||
| + | * Set the correct sign of CC linear and quadratic response functions in the case of more than one time-antisymmetric perturbation operator | ||
| + | * Contributor: | ||
| + | * 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/ | ||
| + | * 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: | ||
| + | |||
| + | == Improvements == | ||
| + | * Significantly better performance with GASCIP configuration interaction code | ||
| + | * Contributor: | ||
| + | * More robust symmetry handling for *KRCI calculations | ||
| + | * Contributor: | ||
| + | * 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: | ||
| + | |||
| ==== New features in DIRAC24 ==== | ==== New features in DIRAC24 ==== | ||
features.1730232485.txt.gz · Last modified: 2024/10/29 20:08 by hjaaj