Name | Date | Size | #Lines | LOC | ||
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.. | 29-Jan-2021 | - | ||||
Asap.h | H A D | 01-Feb-2019 | 5.5 KiB | 171 | 58 | |
AsapNamespace.h | H A D | 01-Feb-2019 | 1.8 KiB | 44 | 4 | |
AsapObject.cpp | H A D | 01-Feb-2019 | 1.8 KiB | 45 | 9 | |
AsapObject.h | H A D | 01-Feb-2019 | 1.9 KiB | 55 | 15 | |
AsapPython.h | H A D | 01-Feb-2019 | 75 | 5 | 1 | |
Atoms.h | H A D | 01-Feb-2019 | 70 | 5 | 1 | |
Debug.h | H A D | 01-Feb-2019 | 3.6 KiB | 120 | 41 | |
EMT.cpp | H A D | 01-Feb-2019 | 57.9 KiB | 1,913 | 1,595 | |
EMT.h | H A D | 01-Feb-2019 | 9.3 KiB | 265 | 122 | |
EMTDefaultParameterProvider.cpp | H A D | 01-Feb-2019 | 8.6 KiB | 269 | 192 | |
EMTDefaultParameterProvider.h | H A D | 01-Feb-2019 | 3.1 KiB | 83 | 39 | |
EMTParameterProvider.h | H A D | 01-Feb-2019 | 3.8 KiB | 98 | 40 | |
Exception.cpp | H A D | 01-Feb-2019 | 3.9 KiB | 137 | 93 | |
Exception.h | H A D | 01-Feb-2019 | 7.1 KiB | 210 | 109 | |
IVec.h | H A D | 01-Feb-2019 | 4.6 KiB | 192 | 111 | |
KimAsapPython.h | H A D | 01-Feb-2019 | 2.4 KiB | 70 | 20 | |
KimAtoms.cpp | H A D | 01-Feb-2019 | 5.7 KiB | 216 | 160 | |
KimAtoms.h | H A D | 01-Feb-2019 | 6.3 KiB | 206 | 91 | |
KimNeighborLocator.cpp | H A D | 01-Feb-2019 | 3.7 KiB | 121 | 78 | |
KimNeighborLocator.h | H A D | 01-Feb-2019 | 5.7 KiB | 163 | 49 | |
KimParameterProvider.cpp | H A D | 01-Feb-2019 | 6.7 KiB | 223 | 176 | |
KimParameterProvider.h | H A D | 01-Feb-2019 | 2.3 KiB | 60 | 21 | |
KimTemplates.h | H A D | 01-Feb-2019 | 1.7 KiB | 51 | 14 | |
LICENSE | H A D | 01-Feb-2019 | 17.7 KiB | 242 | 186 | |
LICENSE.CDDL | H A D | 01-Feb-2019 | 16 KiB | 381 | 316 | |
LICENSE.GPL | H A D | 01-Feb-2019 | 34.3 KiB | 675 | 553 | |
LICENSE.LGPL | H A D | 01-Feb-2019 | 7.5 KiB | 166 | 128 | |
Matrix3x3.cpp | H A D | 01-Feb-2019 | 1.8 KiB | 45 | 9 | |
Matrix3x3.h | H A D | 01-Feb-2019 | 1.6 KiB | 44 | 7 | |
NeighborCellLocator.cpp | H A D | 01-Feb-2019 | 40.1 KiB | 1,312 | 1,113 | |
NeighborCellLocator.h | H A D | 01-Feb-2019 | 12 KiB | 329 | 134 | |
NeighborLocator.h | H A D | 01-Feb-2019 | 6.3 KiB | 185 | 61 | |
NeighborLocatorInterface.cpp | H A D | 01-Feb-2019 | 2.1 KiB | 62 | 22 | |
Potential.cpp | H A D | 01-Feb-2019 | 3 KiB | 100 | 62 | |
Potential.h | H A D | 01-Feb-2019 | 6.6 KiB | 187 | 56 | |
README | H A D | 01-Feb-2019 | 2 KiB | 50 | 22 | |
SymTensor.h | H A D | 01-Feb-2019 | 2.8 KiB | 102 | 51 | |
Templates.h | H A D | 01-Feb-2019 | 74 | 5 | 1 | |
Timing.cpp | H A D | 01-Feb-2019 | 3 KiB | 91 | 59 | |
Timing.h | H A D | 01-Feb-2019 | 7.7 KiB | 312 | 251 | |
TimingResults.h | H A D | 01-Feb-2019 | 1.7 KiB | 43 | 7 | |
TinyMatrix.h | H A D | 01-Feb-2019 | 2.8 KiB | 87 | 38 | |
Vec.cpp | H A D | 01-Feb-2019 | 1.6 KiB | 46 | 14 | |
Vec.h | H A D | 01-Feb-2019 | 5.1 KiB | 210 | 123 | |
asap_emt_driver.cpp | H A D | 01-Feb-2019 | 5.9 KiB | 176 | 103 | |
asap_emt_driver.h | H A D | 01-Feb-2019 | 2 KiB | 60 | 20 | |
asap_kim_api.cpp | H A D | 01-Feb-2019 | 10 KiB | 319 | 240 | |
asap_kim_api.h | H A D | 01-Feb-2019 | 4.1 KiB | 116 | 50 | |
kimcite-MD_128315414717_004.bib | H A D | 29-Jan-2021 | 1.7 KiB | 53 | 48 | |
kimprovenance.edn | H A D | 27-Sep-2020 | 40.6 KiB | 561 | 560 | |
kimspec.edn | H A D | 27-Sep-2020 | 3 KiB | 23 | 22 | |
mass.h | H A D | 01-Feb-2019 | 2.1 KiB | 70 | 27 |
README
1Effective Medium Theory (EMT) model driver based on the EMT implementation in ASAP (https://wiki.fysik.dtu.dk/asap). 2 3Effective Medium Theory is a many-body potential of the same class as Embedded Atom Method, Finnis-Sinclair etc. The main term in the energy per atom is the local density of atoms. 4 5The functional form implemented here is that of Ref. 1. The principles behind EMT are described in Refs. 2 and 3 (with 2 being the more detailed and 3 being the most pedagogical). Be aware that the functional form and even some of the principles have changed since refs 2 and 3. EMT can be considered the last step of a series of approximations starting with Density Functional Theory, see Ref 4. 6 7These files are based on Asap version 3.11.5. 8 9 10REFERENCES: 11 12[1] Jacobsen, K. W., Stoltze, P., & Nørskov, J.: "A semi-empirical effective medium theory for metals and alloys". Surf. Sci. 366, 394–402 (1996). 13 14[2] Jacobsen, K. W., Nørskov, J., & Puska, M.: "Interatomic interactions in the effective-medium theory". Phys. Rev. B 35, 7423–7442 (1987). 15 16[3] Jacobsen, K. W.: "Bonding in Metallic Systems: An Effective-Medium Approach". Comments Cond. Mat. Phys. 14, 129-161 (1988). 17 18[4] Chetty, N., Stokbro, K., Jacobsen, K. W., & Nørskov, J.: "Ab initio potential for solids". Phys. Rev. B 46, 3798–3809 (1992). 19 20 21HISTORY: 22 23Changes in 004: 24 25* Fixed a small memory leak. 26 27 28Changes in 003: 29 30* Updated to KIM API version 2.0.0. 31 32 33Changes in 002: 34 35* Bug fix: version 001 would crash with most tests/simulators due to an internal consistency test failing. 36 37* Bug fix: version 001 reported a slightly too short cutoff, leading to small inaccuracies (probably only for Au). 38 39* Bug fix: Memory leaks removed. 40 41* Enhancement: version 002 now supports ghost atoms (parallel simulations, many other tests). 42 43* Enhancement: version 002 now supports all neighbor list types, although the half lists give the best performance. 44 45 46KNOWN ISSUES / BUGS: 47 48* On-the-fly modifications of the parameters is not supported. It should be implemented. 49 50