new feature DFTB+ #511
new feature DFTB+ #511
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Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #511 +/- ##
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+ Coverage 82.77% 82.95% +0.17%
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Files 71 73 +2
Lines 6428 6493 +65
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+ Hits 5321 5386 +65
Misses 1107 1107
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dpdata/dftb_plus/inout.py
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| energy = float(s[2]) | ||
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| symbols = np.array(symbols) | ||
| forces = -np.array(forces) |
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It seems that DFTB+ outputs forces instead of gradients, so forces should not multiply by -1.
(need check)
dpdata/dftb_plus/inout.py
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| import numpy as np | ||
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| def read_dftb_plus(fn: str) -> Tuple[str, np.ndarray, float, np.ndarray]: |
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DFTB+ has input and output files separately, so I suggest not merging them into one file. Instead, pass a directory or two file arguments.
tests/dftb_plus/dftb_pin.hsd
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| Geometry = GenFormat { | ||
| 4 C | ||
| N H | ||
| 1 1 1.014150 0.112320 0.047370 | ||
| 2 2 3.909390 0.037985 -0.101159 | ||
| 3 2 0.702550 -0.851820 -0.060860 | ||
| 4 2 0.702550 0.603740 -0.789160 | ||
| } |
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From dftb+ documentation
The second line contains the chemical symbols of the elements present separated by one or more spaces. The following n lines contain a list of the atoms. The first number is the atom number in the structure (this is currently ignored by the program). The second number is the chemical type from the list of symbols on line 2. Then follow the coordinates. For S and C format, these are x, y, z in Å, but for F they are fractions of the three lattice vectors.
So the unit is Angstrom
… rename dftb_plus to dftbplus
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Please update dftb+ format to readme:
Lines 54 to 89 in 85a3b5e
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