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5500198b4e
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correct whitespace issue in dynamical_matrix.cpp
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2020-01-06 15:21:18 -05:00 |
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5174365570
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add force modifications. Previous code does not call force modify, thus the dynamical matrix calculation does not work for other potentials defined via modify
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2019-11-20 13:21:41 -07:00 |
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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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cf1c31cd3d
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Added third order, added documentation, took out extraneous lines, added documentation figures.
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2019-09-20 14:42:04 -07:00 |
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e29361523f
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recover compilation of the USER-PHONON package
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2019-06-30 18:39:49 -04:00 |
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7fe1cceb76
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fix some leftover bigint conversions, groupmap construction
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2019-03-13 14:05:46 +01:00 |
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e8efa01006
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dynamical_matrix progress indicator
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2019-03-13 14:05:46 +01:00 |
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bb8398b22b
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streamline writeMatrix function
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2019-03-13 14:05:46 +01:00 |
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d30e69e871
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fix writing binary dynmat file
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2019-03-13 14:05:46 +01:00 |
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adcd46da55
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require an atom map for dynamical_matrix
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2019-03-13 14:05:46 +01:00 |
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5ecbb8bd01
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fix int vs. bigint issue and add NULL file pointer check to dynamical_matrix
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2019-03-01 09:46:13 -05:00 |
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286112ffbc
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count each force computation as one simulation step. this avoids accessing uninitialized data, too.
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2019-02-28 11:00:55 -05:00 |
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490f67d332
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third order tensor calculator
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2019-02-06 12:05:41 -08:00 |
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4226522e20
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minor dynmat changes and start of third order changes
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2019-02-05 17:52:28 -08:00 |
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8ec9b6fb64
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Memory Use Reduction
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2019-02-05 11:49:15 -08:00 |
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5c3e3f381b
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added a groupmap
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2019-02-03 09:13:37 -08:00 |
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adebe90315
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Optimized Dynamical Matrix
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2019-02-01 21:55:29 -08:00 |
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682b456aae
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Optimized (but not working) Dynamical Matrix command)
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2019-02-01 16:18:17 -08:00 |
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