features
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features [2022/02/08 15:14] – tsaue | features [2024/02/21 14:55] – tsaue | ||
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+ | ==== 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 http:// | ||
+ | * 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 http:// | ||
+ | * 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 http:// | ||
+ | * 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 http:// | ||
+ | * 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: RDCCDENS http:// | ||
+ | * Update of DIRAC schema which defines the information stored on CHECKPOINT.h5. | ||
+ | * Essential symmetry information added. | ||
+ | * MO coefficients for C1 symmetry optionally stored for restarts without use of symmetry. | ||
+ | * Occupation of spinors in SCF added. | ||
+ | * Non-default property integrals stored on separate file to reduce the size of the checkpoint file. | ||
+ | * 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 == | ||
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== Improvements == | == Improvements == | ||
* DIIS replaced by [[https:// | * DIIS replaced by [[https:// | ||
- | * Reference ExaCorr: [[https:// | + | * Reference ExaCorr: |
* Manual: [[http:// | * Manual: [[http:// | ||
features.txt · Last modified: 2024/02/21 16:21 by aspg