README
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2NonLinearOptics code
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4
5 Version 2.0 (May, 2018)
6 To be announced.
7
8 Version 1.2 (Aug, 2016)
9 F. H. da Jornada, J. Deslippe, D. Vigil-Fowler, J. I. Mustafa, T. Rangel,
10 F. Bruneval, F. Liu, D. Y. Qiu, D. A. Strubbe, G. Samsonidze, J. Lischner.
11
12 Version 1.0 (Aug, 2011) (Alpha)
13 Version 0.5 (July, 2008) (Alpha)
14 Version 0.2 J. Deslippe (2008) (Alpha)
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17
18Description:
19
20This code is intended to be run after a full GW/BSE calculation and
21generates the UltraFast or 2-photon spectrum of a material by calculating
22the optical transition strength between the lowest excited exciton state
23(user inputed) and higher excited exciton states.
24
25WARNING - This code should be considered alpha quality. It has been tested
26on only a few systems. Use at your own risk and validate.
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29
30Required Input:
31
32 nonlinearoptics.inp Input parameters. See detailed explanation below.
33 eigenvectors The exciton wavefunctions in Bloch space.
34 WFN_fi Bloch wavefunctions on the unshifted fine grid.
35 WFNq_fi Bloch wavefunctions on the shifted fine grid.
36 Only needed if velocity operator is used.
37
38Additional Input:
39
40 eqp.dat This is not yet implemented (energies are read from A_svck)
41 If it were to work, it would probably be:
42 A list of quasiparticle energy corrections for the bands
43 in WFN_fi and WFNq_fi. If absent the scissors operator from
44 nonlinearoptics.inp is used.
45
46Auxiliary Files: (output files from previous runs - used as input to speed up calculation)
47
48 vmtxel_nl The interband optical matrix elements. This is different
49 from the file vmtxel created by absorption in that it contains
50 valence-valence and conduction-conduction matrix elements.
51 Specify read_vmtxel_uf in the nonlinearoptics.inp file and files
52 WFN_fi and WFNq_fi are not needed.
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56 nonlinearoptics.inp Please see example nonlinearoptics.inp in this directory
57 for more complete options.
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60
61Output Files:
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64
65Tricks and hints:
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67