- Aug 17, 2021
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Sebastian Ohlmann authored
This is to ensure that the tests give the same results on GPUs and on CPUs. If one changes the Poisson solver to fft on GPUs, but uses isf on CPUs, the differences are usually larger than the tolerances in the tests.
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- Jun 08, 2021
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- Mar 12, 2021
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Micael Oliveira authored
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- Jun 04, 2020
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Nicolas Tancogne-Dejean authored
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- Mar 19, 2020
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Martin Lueders authored
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- Mar 10, 2020
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Martin Lueders authored
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- Jun 03, 2019
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Micael Oliveira authored
either considering the solute-solvent (and/or external field-solvent, for the local field case) in equilibrium (default value 'eq'), or not in not in equilibrium. For a nonequilibrium PCM charges propagation, we can either set PCMTDLevel to 'neq', an approach assuming a sudden change in the solute density or external potential, or 'eom', for which the evolution of polarization charges is history-dependent and follows an equation-of-motion. Experimental warning messages were added for PCM propagation using Drude-Lorentz model (PCMEpsilonModel=pcm_drude) and PCM charges initialization from input file (PCMEoMInitialCharges/=0), only for PCMTDLevel=eom. Internal flag (which_eom) values controlling the kind of propagation (previously strings 'electrons', 'external' and 'justkick') were replaced by numerical integer values. New tests for a PCM ground state run with different number of tesserae and different algorithm to calculate the PCM real-space potential were added.
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- Oct 31, 2018
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Sebastian Ohlmann authored
- update lots of values, keep tolerances same - also set some convergence criteria lower
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- Mar 30, 2018
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Xavier Andrade authored
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- Nov 21, 2016
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Shunsuke A. Sato authored
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- Sep 29, 2016
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Xavier Andrade authored
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- Feb 26, 2016
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Joaquim Jornet Somoza authored
- An option added to use the optimized vdw radii for pcm calculation. By default octopus will use these values. - Restored the pcm input file for the testsuite. - Error fixed on species file.
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- Jan 15, 2016
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Joaquim Jornet Somoza authored
- pcm inputs modified to agree with the testsuite results.
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- Oct 19, 2015
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Xavier Andrade authored
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- Jul 29, 2015
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Alain Delgado authored
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Alain Delgado authored
- Variable descriptions have been updated. - Input files 29-pcm_chlorine_anion.01-ground_state.inp and 29-pcm_chlorine_anion.02-td_prop.inp were modified accordingly to the renamed PCM variables.
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- Jul 20, 2015
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Alain Delgado authored
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- Jul 15, 2015
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Alain Delgado authored
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- Jul 13, 2015
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Alain Delgado authored
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