features
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features [2014/06/30 11:01] – external edit 127.0.0.1 | features [2024/02/21 16:21] (current) – aspg | ||
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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 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. | ||
+ | * 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 licence **: [[https:// | ||
+ | * ** 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:// | ||
+ | * Manual: | ||
+ | * **MP2 frozen virtual natural orbitals via the ExaCorr module**. | ||
+ | * Contributors: | ||
+ | * Reference: X. Yuan, L. Visscher, A. S. P. Gomes. // Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations.// | ||
+ | * Manual: [[http:// | ||
+ | * **Polarizable Embedding with Complex Polarization Propagator**. | ||
+ | * Contributors: | ||
+ | * Reference: // Polarizable embedding complex polarization propagator in four- and two-component frameworks. // [[https:// | ||
+ | * Manual: [[http:// | ||
+ | |||
+ | == Infrastructure changes and fixes == | ||
+ | |||
+ | |||
+ | * **HDF5 checkpoint file and DIRAC data scheme, python utilities to extract data**. | ||
+ | * Contributor: | ||
+ | * Manual: [[http:// | ||
+ | |||
+ | |||
+ | == Revised features in DIRAC22 == | ||
+ | |||
+ | == Improvements == | ||
+ | * DIIS replaced by [[https:// | ||
+ | * Reference ExaCorr: J.V. Pototschnig et al., [[https:// | ||
+ | * Manual: [[http:// | ||
+ | |||
+ | ==== New features in DIRAC21 ==== | ||
+ | |||
+ | * **Molecular rotational g-tensors**. Contributor: | ||
+ | * Reference: I. A. Aucar, S. S. Gómez, C. G. Giribet and M. C. Ruiz de Azúa.// Theoretical study of the relativistic molecular rotational g-tensor.// | ||
+ | * Manual: [[http:// | ||
+ | * Tutorial: [[http:// | ||
+ | * **ExaCorr GPU-aware parallel coupled cluster module**. Contributors: | ||
+ | * Reference: J. V. Pototschnig, | ||
+ | * Manual: [[http:// | ||
+ | * **Atomic supersymmetry**. Contributors: | ||
+ | * Manual: [[http:// | ||
+ | * Tutorial: [[http:// | ||
+ | * **Beyond the electric-dipole approximation** When calculating excitation energies at the Hartree-Fock or Kohn-Sham levels, intensities can be calculated using the full semi-classical light-matter interaction as well as truncated interaction to arbitrary order in the wave vector in both the length and velocity representation. Rotational average is provided by default, but specific orientations can also be chosen. Contributors: | ||
+ | * Reference: Nanna Holmgaard List, Timothé Romain Léo Melin, Martin van Horn and Trond Saue: //Beyond the electric-dipole approximation in simulations of X-ray absorption spectroscopy: | ||
+ | * Manual: [[http:// | ||
+ | * Tutorial: coming soon | ||
+ | |||
+ | |||
+ | == Revised features in DIRAC21 == | ||
+ | |||
+ | * Gauge origin, dipole origin, and phase origin (.GAUGEO alias .GO ANG, .DIPORG, and .PHASEO, respectively) can now ONLY be set under < | ||
+ | |||
+ | == New Interfaces == | ||
+ | |||
+ | * ** Interface to ROSE (Localized Orbitals)**. Main contributor: | ||
+ | * Reference: B. Senjean, | ||
+ | * ROSE repository (including documentation): | ||
+ | * ** Extract DIRAC data to Python** (see utils/ | ||
+ | |||
+ | == Improvements == | ||
+ | |||
+ | * Significantly improved performance of GASCIP configuration interaction module. Contributor: | ||
+ | | ||
+ | |||
+ | == Change of defaults == | ||
+ | |||
+ | * **The format of the DFCOEF coefficient file has changed.** You can convert old-style files to the new format using the utility routine // | ||
+ | * The **CODATA2018 set of physical constants is now used as default**. Values are taken from NIST web page (http:// | ||
+ | * Manual: [[http:// | ||
+ | * In the compilation step OpenMP is now enabled by default. | ||
+ | * One-electron operator ANGMOM' | ||
+ | |||
+ | == Known issues == | ||
+ | * Atomic supersymmetry does not work in combination with the molecular-mean-field X2C approach. | ||
+ | * ExaTensor (ExaCorr module) doesn' | ||
+ | |||
+ | ---- | ||
+ | |||
+ | ==== New features in DIRAC19 ==== | ||
+ | |||
+ | * EOMCC - core excitation and ionization energies via core-valence separation using projectors in RELCC (Avijit Shee, Andre Gomes, Marta Lopez Vidal) | ||
+ | * Reference: L. Halbert, M. L. Vidal, A. Shee, S. Coriani, A. S. P. Gomes // | ||
+ | * Manual: see keywords under [[http:// | ||
+ | * Python interface of DIRAC with [[https:// | ||
+ | * Nuclear Spin-Rotation tensors. Contributors: | ||
+ | * Reference: I. A. Aucar, S. S. Gómez, M. C. Ruiz de Azúa, and C. G. Giribet. // | ||
+ | * Manual: [[http:// | ||
+ | * Tutorial: [[http:// | ||
+ | * Nuclear Magnetic-Quadrupole-Moment interaction constant in KRCI (Malaya K. Nayak) | ||
+ | * Reference: T. Fleig, M. K. Nayak and M. G. Kozlov //TaN, a molecular system for probing P, | ||
+ | |||
+ | == Improvements == | ||
+ | |||
+ | * Improved root tracking | ||
+ | * Use Kramers conjugation on doubly degenerate CI vectors in GASCIP code (cuts time for CI in half for ESR doublets) (Hans Jørgen) | ||
+ | |||
+ | == Bugfixes == | ||
+ | * DFT magnetizatibilities with LAOS and symmetry (Gosia Oejniczak and Trond Saue) | ||
+ | * Resolved runtime issues in KRCI property modules (Malaya K. Nayak) | ||
+ | |||
+ | == Change of defaults == | ||
+ | |||
+ | * Upgrade to python3 | ||
+ | |||
+ | ---- | ||
+ | |||
+ | ==== New features in DIRAC18 ==== | ||
+ | |||
+ | * DFT magnetizabilities. Contributors: | ||
+ | * Limitations: | ||
+ | |||
+ | * Enhancements to the frozen density embedding (FDE) functionality | ||
+ | * FDE contributions to magnetic properties (NMR shieldings, indirect spin-spin coupling constants, magnetizabilities), | ||
+ | * References: | ||
+ | | ||
+ | * Tutorials: | ||
+ | * [[http:// | ||
+ | * FDE interaction energies with CCSD, MP2 and mean-field densities. Contributors: | ||
+ | * Equation of motion coupled cluster | ||
+ | * Energies for electronic excitations (EE), electron attachment (EA) and electron detachment (IP), see [[http:// | ||
+ | * References: | ||
+ | | ||
+ | | ||
+ | == Improvements == | ||
+ | |||
+ | * Polarized embedding can be done with xyz-files. Contributor: | ||
+ | * Improved quaternion diagonalization Contributor: | ||
+ | * Improvements in the visualization module (**VISUAL) Contributors: | ||
+ | * the possibility to calculate the NMR shielding tensor in a selected point in space, see [[http:// | ||
+ | * the possibility to visualize various densities on an imported 3D grid, see [[http:// | ||
+ | * the possibility to calculate magnetic properties densities using the imported magnetically-induced current density, see [[http:// | ||
+ | * the possibility to scale densities by Cartesian products x< | ||
+ | * the possibility to generate and visualize radial distributions, | ||
+ | |||
+ | == Change of defaults == | ||
+ | |||
+ | |||
+ | * //New convergence criterium for CC amplitude equation:// The convergence criterium for the amplitude equations that determine the CC energy has been revised and made consistent with the criterium used in the lambda equations used for molecular properties. In both cases we now take the norm of the differences between amplitudes of subsequent iterations. In practice this typically means the program will use a few iterations less. For normal calculations this is of no consequence as the default is still to converge very tightly, but if extremely high precision is required one may need to check the achieved convergence. | ||
+ | * //Change in the reorthonormalization terms in the calculation of magnetic properties with London atomic orbitals//: the reorthonormalization and response contributions involve the same orbital pairs, for instance if all rotations between occupied and virtual orbitals are present in response equations, the reorthonormalization terms are also constructed from all orbital blocks; the keywords .DOEPRN and .NOEPRN under *NMR are depreciated; | ||
+ | |||
+ | ---- | ||
+ | |||
+ | ==== New features in DIRAC17 ==== | ||
+ | |||
+ | * Kramers-restricted Polarization Propagator in the ADC framework for electronic excitations, | ||
+ | * References: | ||
+ | | ||
+ | * M. Pernpointner, | ||
+ | * Tutorials: | ||
+ | * [[http:// | ||
+ | * [[http:// | ||
+ | |||
+ | |||
+ | * New expectation values in the KRCI module: | ||
+ | * [[http:// | ||
+ | * Reference: T. Fleig and M. K. Nayak. //Electron electric dipole moment and hyperfine interaction constants for ThO//. [[http:// | ||
+ | * [[http:// | ||
+ | * Reference: see T. Fleig and M. K. Nayak. //Electron electric-dipole-moment interaction constant for HfF< | ||
+ | * [[http:// | ||
+ | * Reference: M. Denis, M. Nørby, H. J. Aa . Jensen, A. S. P. Gomes, M. K. Nayak, S. Knecht, and T. Fleig. // | ||
+ | |||
+ | * Polarizable embedding using [[https:// | ||
+ | * Reference: E. D. Hedegård, R. Bast, J. Kongsted, J. M. H. Olsen, and H. J. Aa. Jensen. // | ||
+ | * Tutorials: | ||
+ | * [[http:// | ||
+ | * [[http:// | ||
+ | |||
+ | * New [[http:// | ||
+ | |||
+ | * New and numerically stable procedure for elimination/ | ||
+ | |||
+ | * Support for use of DIRAC in [[https:// | ||
+ | |||
+ | * New easier options for point charges in the .mol file: “LARGE POINTCHARGE” or “LARGE NOBASIS” (the two choices are equivalent), | ||
+ | |||
+ | * Provided memory counter for RelCC calculations, | ||
+ | |||
+ | * Write out effective Hamiltonian in Fock space coupled cluster to a file for post processing. Can be used with external code of Andrei Zaitsevskii (St. Petersburg). | ||
+ | |||
+ | * Restart for RELCCSD. Contributor: | ||
+ | == Performance Improvements == | ||
+ | |||
+ | * Restored integral screening. Contributor: | ||
+ | * POLPRP module + Davidson diagonalizer now parallel. Contributor: | ||
+ | |||
+ | == Corrections == | ||
+ | |||
+ | * Fixed errors for quaternion symmetries in 2-electron MO integrals used in CI calculations with GASCIP. It is now possible to do CI calculations with GASCIP for C1 symmetry (i.e. no symmetry). | ||
+ | * Fixed error for parallel complex CI or MCSCF with GASCIP | ||
+ | * Fixed compilation of XCFun on Mac OS X High Sierra. | ||
+ | |||
+ | == Change of defaults == | ||
+ | |||
+ | * Change of final (open shell) orbital energies + SCF cycle modification. Contributors: | ||
+ | * .SKIPEP is now default for KR-MCSCF, new keyword [[http:// | ||
+ | |||
+ | |||
+ | == Basis set news == | ||
+ | * Added the RPF-4Z and aug-RPF-4Z basis sets for f-elements to the already existing files with sets for s, p and d elements. Deleted the aug-RPF-3Z set as that was not an official set. | ||
+ | * Fixed the p exponents for Na in the dyall 4z basis sets to match the archive. The changes are small so should not significantly affect results. | ||
+ | * Updated basis_dalton/ | ||
+ | * fix of errors in Ahlrichs-pVDZ (several diffuse exponents were a factor 10 too big) | ||
+ | * fix of errors for 2. row atoms in aug-cc-pCV5Z | ||
+ | * added many atoms to aug-cc-PVTZ_J | ||
+ | * added many Frank Jensen “pc” type basis sets | ||
+ | * added Turbomole “def2” type basis sets | ||
+ | |||
+ | ---- | ||
+ | |||
+ | ==== New features in DIRAC16 ==== | ||
+ | |||
+ | * RELCCSD expectation values. For more information, | ||
+ | * Improved start potential for SCF: sum of atomic LDA potentials, generated by GRASP. | ||
+ | |||
+ | == Change of defaults == | ||
+ | |||
+ | * Negative denominators (e.g. appearing in core ionized systems) accepted in RELCCSD | ||
+ | * AOFOCK is now default if at least 25 MPI nodes (parallelizes better than SOFOCK). And .AOFOCK documented. | ||
+ | |||
+ | == Corrections == | ||
+ | * Error corrections and updates in isotope properties for the following atoms: | ||
+ | * Br isotope 2: quadrupole moment | ||
+ | * Ag isotope 2: magnetic moment | ||
+ | * In isotope 2: quadrupole moment | ||
+ | * Nd magnetic moments of isotopes 4 and 5 were interchanged: | ||
+ | * Gd: quadrupole moments of isotopes 4 and 5 updated: 1.36 -> 1.35 and 1.30 -> 1.27 | ||
+ | * Ho isotope 1: quadrupole moment updated 3.49 -> 3.58 | ||
+ | * Lu isotope 2: quadrupole moment updtaed 4.92 -> 4.97 | ||
+ | * Hf isotope 1: mass was real*4, not real*8, thus 7 digits instead of 179.9465457D0 (i.e. approx 179.9465) | ||
+ | * Ta isotope 1: quadrupole moment added 0.00 -> 3, | ||
+ | * Tl isotope 1: nuclear moment 1.63831461D0 -> 1.63821461D0 (typo, error 1.d-4) | ||
+ | * Pb isotope 3: nuclear moment 0.582583D0 -> 0.592583D0 (typo, error 1.d-2) | ||
+ | * Po isotope 1: nuclear moment added: 0.000 -> 0.688 | ||
+ | * For other bug fixes compared to DIRAC15 we refer to CHANGELOG.rst in the main directory of the Dirac distribution. | ||
+ | |||
+ | ---- | ||
+ | |||
+ | ==== New features in DIRAC15 ==== | ||
+ | |||
+ | * FanoADC-Stieltjes: | ||
+ | * DIRRCI expectation values, see test/ | ||
+ | * Geometry optimization with xyz input, see test/ | ||
+ | * KR-MCSCF: Performance improvements for determinant generation in GASCIP | ||
+ | |||
+ | == Basis set news == | ||
+ | * Relativistic prolapse-free Gaussian basis sets of quadruple-zeta quality: RPF-4Z, aug-RPF-4Z | ||
+ | * s- and p-block elements: T. Q. Teodoro, A. B. F. da Silva, and R. L. A. Haiduke, [[http:// | ||
+ | * d-block elements: | ||
+ | * ANO-RCC basis: | ||
+ | * Fixed Carbon basis set (wrong contraction coefficients, | ||
+ | * Modified the 3 Th h-functions by replacing them with the 3 Ac h-functions to Th. | ||
+ | * Fixed reading of ANO-RCC and ANO-DK3 basis sets from the included basis set library. | ||
+ | |||
+ | == New defaults == | ||
+ | * For open-shell SCF calculations, | ||
+ | |||
+ | == Improved compilation and testing == | ||
+ | * Configuration framework uses [Autocmake](http:// | ||
+ | |||
+ | ---- | ||
+ | |||
+ | ==== New features in DIRAC14 ==== | ||
+ | |||
+ | * Intrinsic Atomic Orbitals (IAOs), as [[http:// | ||
+ | * The Polarizable Continuum Model (PCM) is available for the inclusion of solvent effects. For more details, see [[http:// | ||
+ | * As a byproduct of the PCM implementation, | ||
+ | * [[http:// | ||
+ | * [[http:// | ||
+ | |||
+ | ---- | ||
==== New features in DIRAC13 ==== | ==== New features in DIRAC13 ==== |
features.txt · Last modified: 2024/02/21 16:21 by aspg