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features [2020/03/09 00:21]
agustin_aucar
features [2021/05/28 19:13] (current)
agustin_aucar
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 +==== New features in DIRAC21 ====
 +
 +  * **Molecular rotational g-tensors**. Contributor:​ I. Agustín Aucar.
 +       * 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.//​[[http://​doi.org/​10.1063/​1.4901422|J. Chem. Phys. 141 (2014) 194103]]
 +       * Manual: [[http://​www.diracprogram.org/​doc/​release-21/​manual/​properties.html#​rotg|"​.ROTG"​]]
 +       * Tutorial: [[http://​www.diracprogram.org/​doc/​release-21/​tutorials/​rotg/​tutorial.html|Molecular rotational g-tensors]]
 +  * **ExaCorr GPU-aware parallel coupled cluster module**. Contributors:​ Johann V. Pototschnig,​ Anastasios Papadopoulos,​ Dmitry I. Lyakh, Michal Repisky, Loïc Halbert, André Severo Pereira Gomes, Hans Jørgen Aa. Jensen, Lucas Visscher.
 +        * Reference: J. V. Pototschnig,​ A. Papadopoulos,​ D. I. Lyakh, M. Repisky, L. Halbert, A. S. P. Gomes, H. J. Aa. Jensen, L. Visscher. // Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures. // [[https://​arxiv.org/​abs/​2103.08473| arXiv:​2103.08473 [physics.chem-ph]]]
 +        * Manual: [[http://​www.diracprogram.org/​doc/​release-21/​manual/​wave_function/​exacorr.html#​id1|"​**EXACC"​]]
 +  * **Atomic supersymmetry**. Contributors:​ A. Sunaga and T. Saue
 +       * Manual: [[http://​www.diracprogram.org/​doc/​release-21/​manual/​wave_function/​scf.html?​highlight=kpsele|"​.KPSELE"​]]
 +       * Tutorial: [[http://​www.diracprogram.org/​doc/​release-21/​tutorials/​open_shell_scf/​converging_atoms.html?​highlight=atomic|Converging atoms]]
 +  * **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:​ Nanna H. List and Trond Saue
 +       * 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:​ Lessons from relativistic theory//, ​ [[ https://​doi.org/​10.1063/​5.0003103 |J. Chem. Phys. 152 (2020) 184110]] ​
 +       * Manual: [[http://​www.diracprogram.org/​doc/​release-21/​manual/​properties/​excitation.html#​bed|"​.BED"​]]
 +       * 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 <​nowiki>​**</​nowiki>​HAMILTONIAN.
 +
 +== New Interfaces ==
 +
 +  * ** Interface to ROSE (Localized Orbitals)**. Main contributor:​ Bruno Senjean.
 +       * Reference: B. Senjean, ​ S. Sen, M. Repisky, G. Knizia, L. Visscher. // Generalization of Intrinsic Orbitals to Kramers-Paired Quaternion Spinors, Molecular Fragments, and Valence Virtual Spinors.// [[ https://​doi.org/​10.1021/​acs.jctc.0c00964 |J. Chem. Theory Comput. 17 (2021) 1337–1354]]
 +       * ROSE repository (including documentation):​ [[https://​gitlab.com/​quantum_rose/​rose|gitlab.com/​quantum_rose]]
 +  * ** Extract DIRAC data to Python** (see utils/​dirac_data.py). Contributor:​ L. Visscher.
 +
 +== Improvements ==
 +
 +  * Significantly improved performance of GASCIP configuration interaction module. Contributor:​ Hans Jørgen Aa. Jensen
 +  ​
 +
 +== 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 //​cf_addlabels.x//​ found in the the build directory after make.
 +  * The **CODATA2018 set of physical constants is now used as default**. Values are taken from NIST web page (http://​physics.nist.gov/​constants). Before DIRAC21, values from CODATA1998 were default. New keyword was implemented to select the desired set of data. Contributor:​ Agustín Aucar
 +     * Manual: [[http://​www.diracprogram.org/​doc/​release-21/​manual/​general.html?​highlight=codata#​codata|"​.CODATA"​]]
 +  * In the compilation step OpenMP is now enabled by default.
 +  * One-electron operator ANGMOM'​s origin was moved from gauge-origin to the molecular center of mass.
 +
 +== Known issues ==
 +  * Atomic supersymmetry does not work in combination with the molecular-mean-field X2C approach.
 +  * ExaTensor (ExaCorr module) doesn'​t raise an error if it runs out of memory, but hangs
 +
 +---- 
 +
 ==== New features in DIRAC19 ==== ==== New features in DIRAC19 ====
  
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   * Python interface of DIRAC with [[https://​github.com/​bsenjean/​Openfermion-Dirac|Openfermion]] (Bruno Senjean) to perform relativistic quantum chemistry calculations simulated on a quantum computer .   * Python interface of DIRAC with [[https://​github.com/​bsenjean/​Openfermion-Dirac|Openfermion]] (Bruno Senjean) to perform relativistic quantum chemistry calculations simulated on a quantum computer .
   * Nuclear Spin-Rotation tensors. Contributors:​ I. Agustin Aucar and Trond Saue.   * Nuclear Spin-Rotation tensors. Contributors:​ I. Agustin Aucar and Trond Saue.
-       * Reference: I. A. Aucar, S. S. Gómez, M. C. Ruiz de Azúa, and C. G. Giribet //​Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei.//​[[http://​doi.org/​10.1063/​1.4721627|J. Chem. Phys. 136 (2012) 204119]]+       * Reference: I. A. Aucar, S. S. Gómez, M. C. Ruiz de Azúa, and C. G. Giribet//​Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei.//​[[http://​doi.org/​10.1063/​1.4721627|J. Chem. Phys. 136 (2012) 204119]]
        * Manual: [[http://​www.diracprogram.org/​doc/​release-19/​manual/​properties.html#​spin-rotation|"​.SPIN-R"​]]        * Manual: [[http://​www.diracprogram.org/​doc/​release-19/​manual/​properties.html#​spin-rotation|"​.SPIN-R"​]]
        * Tutorial: [[http://​www.diracprogram.org/​doc/​release-19/​tutorials/​spinrot/​tutorial.html|Nuclear spin-rotation constants]]        * Tutorial: [[http://​www.diracprogram.org/​doc/​release-19/​tutorials/​spinrot/​tutorial.html|Nuclear spin-rotation constants]]
features.1583709677.txt.gz · Last modified: 2020/03/09 00:21 by agustin_aucar