qcscine/utilities: Release 4.0.0
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and Bofill: allows to select mode and follows mode independent of order Add periodic boundary conditions Add support for CP2K Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent c...
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ETH Zurich
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Online Access: | https://dx.doi.org/10.3929/ethz-b-000520729 http://hdl.handle.net/20.500.11850/520729 |
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ftdatacite:10.3929/ethz-b-000520729 2023-05-15T17:53:56+02:00 qcscine/utilities: Release 4.0.0 Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus 2021 application/zip text/plain 2.92 MB https://dx.doi.org/10.3929/ethz-b-000520729 http://hdl.handle.net/20.500.11850/520729 en eng ETH Zurich info:eu-repo/semantics/openAccess BSD 3-Clause "New" or "Revised" License https://opensource.org/licenses/BSD-3-Clause bsd-3-clause BSD article Research Data Software SoftwareSourceCode 2021 ftdatacite https://doi.org/10.3929/ethz-b-000520729 2022-02-09T11:43:17Z Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and Bofill: allows to select mode and follows mode independent of order Add periodic boundary conditions Add support for CP2K Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent calculations and to retrieve molecular orbital coefficients Add support for Turbomole Improve MD: Fix a bug regarding the time step size, check gradient calculations for SCF convergence, add the option to use bias potentials and add a stochastic dynamics integrator Add Python bindings for CalculatorWithReference Add Log accessor to Python bindings of Calculator and CalculatorWithReference Add Python bindings for Davidson diagonalizer with possibility of having custom sigma vector evaluators/preconditioners Add functions to get all closest atoms within a certain distance and to build an atom pair-list Distinguish now between true internal, true Cartesian, and Cartesian with removed translation and rotation coordinate systems Add Python bindings for ThermochemistryCalculator to calculate thermodynamic properties from a Hessian in Python Add Python bindings for SettingsNames Add support for the SMD solvation model in ORCA Add the option to obtain gradients from a CalculatorWithReference in MD simulations Refactoring of GeometryUtilities into sub-namespaces Add data structures needed for downstream methods that are general to linear response methods Remove Logger option for downstream LcaoMethods as it can be accessed through the calculator interface Refactor Davidson diagonalizers: Create IterativeDiagonalizer interface Create KrylovDiagonalizer interface, inheriting from IterativeDiagonalizer Create the 2 versions, NonOrthogonalDavidson and OrthogonalDavidson Add Python bindings for OrthogonalDavidson and NonOrthogonalDavidson, tested in Python and added an example on how to extend the SigmaVectorEvaluator to customize the Davidson directly in Python Article in Journal/Newspaper Orca DataCite Metadata Store (German National Library of Science and Technology) Davidson ENVELOPE(-44.766,-44.766,-60.766,-60.766) Bofill ENVELOPE(-61.100,-61.100,-64.167,-64.167) |
institution |
Open Polar |
collection |
DataCite Metadata Store (German National Library of Science and Technology) |
op_collection_id |
ftdatacite |
language |
English |
description |
Changes: Improve GDIIS: numerical stability Improve BFGS: add automatic damping Improve EVF and Bofill: allows to select mode and follows mode independent of order Add periodic boundary conditions Add support for CP2K Improve Gaussian interface: allows to reuse SCF results as guesses in subsequent calculations and to retrieve molecular orbital coefficients Add support for Turbomole Improve MD: Fix a bug regarding the time step size, check gradient calculations for SCF convergence, add the option to use bias potentials and add a stochastic dynamics integrator Add Python bindings for CalculatorWithReference Add Log accessor to Python bindings of Calculator and CalculatorWithReference Add Python bindings for Davidson diagonalizer with possibility of having custom sigma vector evaluators/preconditioners Add functions to get all closest atoms within a certain distance and to build an atom pair-list Distinguish now between true internal, true Cartesian, and Cartesian with removed translation and rotation coordinate systems Add Python bindings for ThermochemistryCalculator to calculate thermodynamic properties from a Hessian in Python Add Python bindings for SettingsNames Add support for the SMD solvation model in ORCA Add the option to obtain gradients from a CalculatorWithReference in MD simulations Refactoring of GeometryUtilities into sub-namespaces Add data structures needed for downstream methods that are general to linear response methods Remove Logger option for downstream LcaoMethods as it can be accessed through the calculator interface Refactor Davidson diagonalizers: Create IterativeDiagonalizer interface Create KrylovDiagonalizer interface, inheriting from IterativeDiagonalizer Create the 2 versions, NonOrthogonalDavidson and OrthogonalDavidson Add Python bindings for OrthogonalDavidson and NonOrthogonalDavidson, tested in Python and added an example on how to extend the SigmaVectorEvaluator to customize the Davidson directly in Python |
format |
Article in Journal/Newspaper |
author |
Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
spellingShingle |
Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus qcscine/utilities: Release 4.0.0 |
author_facet |
Bosia, Francesco Brunken, Christoph Csizi, Katja-Sophia Grimmel, Stephanie A. Gugler, Stefan Haag, Moritz P. Heuer, Michael A. Müller, Charlotte H. Polonius, Severin Simm, Gregor N. Sobez, Jan-Grimo Steiner, Miguel Türtscher, Paul Unsleber, Jan Patrick Vaucher, Alain C. Weymuth, Thomas Reiher, Markus |
author_sort |
Bosia, Francesco |
title |
qcscine/utilities: Release 4.0.0 |
title_short |
qcscine/utilities: Release 4.0.0 |
title_full |
qcscine/utilities: Release 4.0.0 |
title_fullStr |
qcscine/utilities: Release 4.0.0 |
title_full_unstemmed |
qcscine/utilities: Release 4.0.0 |
title_sort |
qcscine/utilities: release 4.0.0 |
publisher |
ETH Zurich |
publishDate |
2021 |
url |
https://dx.doi.org/10.3929/ethz-b-000520729 http://hdl.handle.net/20.500.11850/520729 |
long_lat |
ENVELOPE(-44.766,-44.766,-60.766,-60.766) ENVELOPE(-61.100,-61.100,-64.167,-64.167) |
geographic |
Davidson Bofill |
geographic_facet |
Davidson Bofill |
genre |
Orca |
genre_facet |
Orca |
op_rights |
info:eu-repo/semantics/openAccess BSD 3-Clause "New" or "Revised" License https://opensource.org/licenses/BSD-3-Clause bsd-3-clause |
op_rightsnorm |
BSD |
op_doi |
https://doi.org/10.3929/ethz-b-000520729 |
_version_ |
1766161640054587392 |