Created
April 6, 2021 18:36
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| import cProfile | |
| from dftd3.dftd3 import D3Configuration, d3 | |
| def main(config, charges, coordinates): | |
| d3_au = d3(config, charges, *coordinates) | |
| coordinates = [ | |
| 4.01376695, | |
| -0.42094027, | |
| 0.00413283, | |
| 2.37659705, | |
| -2.06988695, | |
| -0.07118787, | |
| 3.23930049, | |
| 2.02346393, | |
| 0.03394893, | |
| 6.09063455, | |
| -0.5931548, | |
| 0.05363799, | |
| 1.40721479, | |
| 2.12118734, | |
| -0.0108338, | |
| -4.04214497, | |
| 0.34532288, | |
| -0.03309288, | |
| -2.55773675, | |
| 2.13450991, | |
| -0.01370996, | |
| -3.05560778, | |
| -2.01961834, | |
| 0.06482139, | |
| -6.12485749, | |
| 0.3304205, | |
| -0.12008265, | |
| -1.22314224, | |
| -1.95250094, | |
| 0.14005516, | |
| ] | |
| charges = [6, 8, 8, 1, 1, 6, 8, 8, 1, 1] | |
| functional = "B3LYP" | |
| damping = "zero" | |
| #damping = "bj" | |
| config = D3Configuration(functional=functional, damp=damping) | |
| cProfile.run("main(config, charges, coordinates)") |
Result of running the script:
>>> D3-dispersion correction with zero damping
- Damping parameters (from database): s6 = 1.0; rs6 = 1.261; s8 = 1.703
- 3-body term will not be calculated
WARNING:absl:No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)
1777087 function calls (1765409 primitive calls) in 1.538 seconds
Ordered by: standard name
ncalls tottime percall cumtime percall filename:lineno(function)
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Note for posterity: this will work with
masterfor this repo https://github.com/Rafael-G-C/pyDFTD3