features
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features [2019/12/12 21:50] – tsaue | features [2021/05/28 13:53] – agustin_aucar | ||
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+ | ==== 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 ==== | ==== New features in DIRAC19 ==== | ||
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* Python interface of DIRAC with [[https:// | * Python interface of DIRAC with [[https:// | ||
* Nuclear Spin-Rotation tensors. Contributors: | * Nuclear Spin-Rotation tensors. Contributors: | ||
- | * Reference: I. A. Aucar, S. S. Gómez, M. C. Ruiz de Azúa, and C. G. Giribet // | + | * Reference: I. A. Aucar, S. S. Gómez, M. C. Ruiz de Azúa, and C. G. Giribet. // |
* Manual: [[http:// | * Manual: [[http:// | ||
* Tutorial: [[http:// | * Tutorial: [[http:// | ||
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* Upgrade to python3 | * Upgrade to python3 | ||
- | + | ---- | |
==== New features in DIRAC18 ==== | ==== New features in DIRAC18 ==== | ||
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* //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; | * //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 ==== | ==== New features in DIRAC17 ==== | ||
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* added many Frank Jensen “pc” type basis sets | * added many Frank Jensen “pc” type basis sets | ||
* added Turbomole “def2” type basis sets | * added Turbomole “def2” type basis sets | ||
+ | |||
+ | ---- | ||
==== New features in DIRAC16 ==== | ==== New features in DIRAC16 ==== |
features.txt · Last modified: 2024/02/21 16:21 by aspg