features
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| features [2022/02/08 14:13] – tsaue | features [2025/03/14 10:30] (current) – tsaue | ||
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| + | ==== 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: tutorials/ | ||
| + | * **Atomic shift operator** | ||
| + | * Contributor: | ||
| + | * Reference: Ayaki Sunaga, Maen Salman and Trond Saue, 4-component relativistic Hamiltonian with effective QED potentials for molecular calculations, | ||
| + | * Tutorial: tutorials/ | ||
| + | * **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 functionality with ExaCorr: | ||
| + | * Calculation of linear response properties with CCSD wavefunctions. | ||
| + | * Contributors: | ||
| + | * Reference: Xiang Yuan, Loic Halbert, Johann Valentin Pototschnig, | ||
| + | * Manual: CCCILR https:// | ||
| + | * Tutorial: not yet available; please have a look at examples in the testset. | ||
| + | * Calculation of quadratic response properties CCSD wavefunctions. | ||
| + | * Contributors: | ||
| + | * Reference: Xiang Yuan, Loic Halbert, Lucas Visscher, and Andre Severo Pereira Gomes, Frequency-Dependent Quadratic Response Properties and Two-Photon Absorption from Relativistic Equation-of-Motion Coupled Cluster Theory, J. Chem. Theory Comput. 19, 9248 (2023) https:// | ||
| + | * Manual: CCCIQR https:// | ||
| + | * Tutorial: not yet available; please have a look at examples in the testset. | ||
| + | * Calculation of energies with equation of motion coupled cluster for excitation (EOM-EE-CCSD), | ||
| + | * Contributors: | ||
| + | * Reference: Xiang Yuan, PhD thesis (2024), https:// | ||
| + | * Manual: EXEOM https:// | ||
| + | * Tutorial: not yet available; please have a look at examples in the testset. | ||
| + | * Two-body reduced density matrix for CCSD ground-state wavefunctions. | ||
| + | * Contributors: | ||
| + | * Manual: GS2RDM https:// | ||
| + | * Tutorial: not yet available; please have a look at examples in the testset. | ||
| + | | ||
| + | |||
| + | == Revised features in DIRAC24 == | ||
| + | |||
| + | * Restart from density matrices of CC for first-order properties. | ||
| + | * Contributors: | ||
| + | * Manual: RDCCDM https:// | ||
| + | * Update of DIRAC schema which defines the information stored on CHECKPOINT.h5. | ||
| + | * Essential symmetry information added. | ||
| + | * MO coefficients for C< | ||
| + | * 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: | ||
| + | |||
| + | == Improvements == | ||
| + | |||
| + | * Support for AMD GPUs with ExaCorr (TAL-SH, work in progress to enable distributed calculations with ExaTensor), in addition to the NVIDIA GPU support (TAL-SH and ExaTensor). | ||
| + | * Contributors: | ||
| + | * For further information on ExaTensor and TAL-SH as used in DIRAC, see https:// | ||
| + | * Note : ROCM versions 5.7+ should be used. Earlier ROCM versions may result in code that compiles but may show runtime errors (e.g. HSA_STATUS_ERROR_MEMORY_APERTURE_VIOLATION, | ||
| + | |||
| + | |||
| + | ==== New features in DIRAC23 ==== | ||
| + | |||
| + | * Calculation of Parity-Violating Nuclear Spin-Rotation Tensors. Activated with " | ||
| + | * Contributor: | ||
| + | * Reference: Ignacio Agustín Aucar and Anastasia Borschevsky, | ||
| + | * Manual: PVCSR http:// | ||
| + | * Tutorial: http:// | ||
| + | |||
| + | * Calculation of oscillator strengths beyond the electric dipole approximation in the generalized velocity representation | ||
| + | * Contributors: | ||
| + | * Reference: M. van Horn, T. Saue, N. H. List. Probing Chirality across the Electromagnetic Spectrum with the Full Semi-Classical Light-Matter Interaction. J. Chem. Phys. 156, 054113 (2022) https:// | ||
| + | * Manual: VPOL http:// | ||
| + | * Tutorial: http:// | ||
| + | |||
| + | * (e)amfX2C (improvement of AMFI): (extended) atomic-mean-field two-electron scalar and spin-orbit picture-change corrections for two-component Hamiltonian calculations | ||
| + | * Contributors: | ||
| + | * Reference: Stefan Knecht, Michal Repisky, Hans Jørgen Aagaard Jensen, and Trond Saue, Exact two-component Hamiltonians for relativistic quantum chemistry: Two-electron picture-change corrections made simple, J. Chem. Phys. 157, 114106 (2022) https:// | ||
| + | * Manual: XAMFI http:// | ||
| + | * Tutorial: http:// | ||
| + | |||
| + | * ExaCorr module works now also with contracted basis functions. | ||
| + | * Contributor: | ||
| + | |||
| + | * Basis set library has been extended with basis sets with diffuse functions for s and d blocks, dyall.aXNz basis sets. The Dyall basis sets can now be downloaded from the [[https:// | ||
| + | * Contributor: | ||
| + | |||
| + | == Infrastructure changes == | ||
| + | |||
| + | * HDF5 checkpoint file is now default for data handling | ||
| + | * Contributor: | ||
| + | * User manual: Data storage in DIRAC http:// | ||
| + | * Developer manual: The CHECKPOINT.h5 file http:// | ||
| + | |||
| + | == Revised features == | ||
| + | |||
| + | * Added a CI gradient convergence threshold option ' | ||
| + | * Contributor: | ||
| + | |||
| + | == Performance improvements == | ||
| + | |||
| + | * Improved code in luciarel CI program. Note that KRMC and KRCI by default uses luciarel. | ||
| + | * Contributor: | ||
| + | * numerical stability has been improved in the complex parallel diagonalization routine | ||
| + | * convergence algorithm has also been changed, with considerable improvement in convergence rate. In particular, the truncation of the reduced space in the Davidson iterations is now done in a much better way, leading to the improvement in convergence rate. Both for real and complex parallel cases. | ||
| + | |||
| + | == Bugfixes == | ||
| + | |||
| + | * Default for .MVO has been corrected, so it now behaves as expected: modified virtual orbitals based on the Fock potential from the doubly-occupied molecular orbitals after an open-shell SCF calculation (H. J. Aa. Jensen). | ||
| + | |||
| ==== New features in DIRAC22 ==== | ==== New features in DIRAC22 ==== | ||
| + | |||
| | | ||
| - | | + | * ** New licence **: [[https:// |
| * ** Electronic circular dichroism (ECD) beyond lowest-order -- full light-matter interaction**. Contributors: | * ** Electronic circular dichroism (ECD) beyond lowest-order -- full light-matter interaction**. Contributors: | ||
| * Reference : M. van Horn, T. Saue, N. H. List. // Probing Chirality across the Electromagnetic Spectrum with the Full Semiclassical Light-Matter Interaction. // [[https:// | * Reference : M. van Horn, T. Saue, N. H. List. // Probing Chirality across the Electromagnetic Spectrum with the Full Semiclassical Light-Matter Interaction. // [[https:// | ||
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| * **Polarizable Embedding with Complex Polarization Propagator**. | * **Polarizable Embedding with Complex Polarization Propagator**. | ||
| * Contributors: | * Contributors: | ||
| - | * Reference: // Polarizable embedding complex polarization propagator in four- and two-component frameworks. // [[https:// | + | * Reference: // Polarizable embedding complex polarization propagator in four- and two-component frameworks. // [[https:// |
| - | * Manual: | + | * Manual: |
| == Infrastructure changes and fixes == | == Infrastructure changes and fixes == | ||
| Line 27: | Line 223: | ||
| == Improvements == | == Improvements == | ||
| * DIIS replaced by [[https:// | * DIIS replaced by [[https:// | ||
| - | * Reference ExaCorr: [[https:// | + | * Reference ExaCorr: |
| * Manual: [[http:// | * Manual: [[http:// | ||
features.1644329589.txt.gz · Last modified: 2022/02/08 14:13 by tsaue